Technical Program Listing

ACS Chemical Information Division (CINF)
251th ACS National Meeting, Spring 2016
San Diego, CA (March 13-17, 2016)

CINF Symposia

Elsa Alvaro, Erin Davis, Program Chair

[Created Fri Feb 19 2016, Subject to Change; Check ACS Online Program for Latest Changes]

CINF: Tomayto vs. Tomahto: Overcoming Incompatibilities in Scientific Data 8:30am - 12:00pm
Sunday, March 13
Room 25B - San Diego Convention Center
David Deng, Organizing
David Deng, Presiding
8:30am-8:35am Introductory Remarks
8:35am-9:05am CINF 1: Relational database file can take us beyond the plain text file format
T O'Donnell, tjo@acm.org

gNova, San Diego, California, United States

Abstract

9:05am-9:35am CINF 2: Standard JSON molecule, a solution to a cross-vendor molecule file format?

Brian Cole, coleb@eyesopen.com

OpenEye Scientific Software, Santa Fe, New Mexico, United States

Abstract

9:35am-10:05am CINF 3: Rule-based capture/storage of scientific data from PDF files and export using a generic scientific data model
Stuart Chalk, schalk@unf.edu, Audrey Bartholomew, Bashar Baraz, John Turner

Department of Chemistry, University of North Florida, Jacksonville, Florida, United States

Abstract

10:05am-10:25am Intermission
10:25am-10:55am CINF 4: Building linked-data, large-scale chemistry platform: Challenges, lessons, and solutions
Valery Tkachenko, tkachenkov@rsc.org, Alexey Pshenichnov, Aileen Day, Colin Batchelor, Peter Corbett

Royal Society of Chemistry, Rockville, Maryland, United States

Abstract

10:55am-11:25am CINF 5: Towards a functional database for enzyme data: STRENDA DB
Carsten Kettner, ckettner@beilstein-institut.de, Martin Hicks

Beilstein Institut, Frankfurt/Main, Germany

Abstract

11:25am-11:55am CINF 6: Virtues and vicissitudes of curatorial data wrangling: The guide to pharmacology experience
Christopher Southan, cdsouthan@gmail.com

Guide to PHARMACOLOGY, University of Edinburgh, Göteborg, Sweden

Abstract

11:55am-12:00pm Concluding Remarks
CINF: From Data to Prediction: Applying Structural Knowledge in Drug Discovery & Development 8:40am - 12:00pm
Sunday, March 13
Room 25A - San Diego Convention Center
Jason Cole, Organizing
Jason Cole, Presiding
8:40am-8:45am Introductory Remarks
8:45am-9:15am CINF 7: Finding better aim at a moving target by exploiting structural data
Marcel Verdonk, marcel.verdonk@astx.com

Astex Pharmaceuticals, Cambridge, United Kingdom

Abstract

9:15am-9:45am CINF 8: Bridging the dimensions: Seamless integration of 3D structure-based design and 2D structure-activity relationships to guide medicinal chemistry
Marcus Gastreich1, Matthew Segall3, matthew.d.segall@gmail.com, Carsten Detering2, Edmund Champness3, Christian Lemmen1

1 BioSolveIT, Sankt Augustin, Germany; 2 BioSolveIT Inc, Bellevue, Washington, United States; 3 Optibrium Ltd, Cambridge, United Kingdom

Abstract

9:45am-10:15am CINF 9: Predicting binding affinity doesn't work, or does it?
Christian Lemmen, christian.lemmen@biosolveit.de

BioSolveIT, Sankt Augustin, Germany

Abstract

10:15am-10:30am Intermission
10:30am-11:00am CINF 10: Structural knowledge by prediction: Crystal structure prediction tests and progress
Colin Groom, groom@ccdc.cam.ac.uk, Jason Cole, Anthony Reilly

Cambridge Crystallographic Data Centre, Cambridge, United Kingdom

Abstract

11:00am-11:30am CINF 11: Using physicochemical data and predictions in the risk assessment of mutagenic impurities
Susanne Stalford, susanne.stalford@lhasalimited.org

Lhasa Limited, Leeds, United Kingdom

Abstract

11:30am-12:00pm CINF 12: Profile-QSAR generation 2: Perfection, the enemy of the good?
Valery Polyakov1, valery.polyakov@gmail.com, Eric Martin2, Li Tian1

1 GDC, NIBR, Lafayette, California, United States; 2 Computational Chemistry, Novartis, El Cerrito, California, United States

Abstract

CINF: Data Mining: Searching Non-covalent Interactions in Chemical Databases 1:00pm - 4:45pm
Sunday, March 13
Room 24C - San Diego Convention Center
Suman Sirimulla, Organizing
Suman Sirimulla
Cosponsored by: COMP, Presiding
1:00pm-1:05pm Introductory Remarks
1:05pm-1:30pm CINF 20: Sigma-hole interactions for rational drug design
Suman Sirimulla, suman.sirimulla@stlcop.edu

Basic Sciences, St.Louis College of Pharmacy, St. Louis, Missouri, United States

Abstract

1:30pm-1:55pm CINF 21: Deep convolutional neural networks for autonomous discovery of molecular interactions

Abraham Heifets, Izhar Wallach, Michael Dzamba, misko@atomwise.com

Atomwise, Inc., San Francisco, California, United States

Abstract

1:55pm-2:20pm CINF 22: Crystallographic informatics: Similarity and statistics
Simon Coles2, s.j.coles@soton.ac.uk, Graham Tizzard2, Philip Adler1

1 Chemistry, Haverford College, Haverford, Pennsylvania, United States; 2 University of Southhampton, Hampshire, United Kingdom

Abstract

2:20pm-2:45pm CINF 23: Chemical fragment analysis of halogen bonds in protein binding sites
AhWing Chan, edith.chan@ucl.ac.uk

UCL, London, United Kingdom

Abstract

2:45pm-3:00pm Intermission
3:00pm-3:25pm CINF 24: Mining interaction data in the Cambridge structural database: Getting the rewards and removing the risks!
Jason Cole, cole@ccdc.cam.ac.uk, Peter Wood, Neil Feeder, Robin Taylor, Colin Groom

CCDC, Cambridge, United Kingdom

Abstract

3:25pm-3:50pm CINF 25: Fast mining of adaptable interaction patterns in protein-ligand interface
Therese Inhester2, inhester@zbh.uni-hamburg.de, Matthias Rarey1

1 University of Hamburg, Hamburg, Germany; 2 Center for Bioinformatics, University of Hamburg, Hamburg, Germany

Abstract

3:50pm-4:15pm CINF 26: Dual nature of a halogen atom
Mahesh Narayan, mnarayan@utep.edu

Chemistry, University of Texas at El Paso, El Paso, Texas, United States

Abstract

4:15pm-4:40pm CINF 27: Crystal clear: Using statistical descriptions and analysis to understand crystallisation
Philip Adler2, padler1@haverford.edu, Simon Coles4, Alex Norquist1, Joshua Schrier2, Dave Woods4, Sorelle Friedler1, Lucy Mapp3

1 Haverford College, Bryn Mawr, Pennsylvania, United States; 2 Chemistry, Haverford College, Haverford, Pennsylvania, United States; 3 Chemistry, University of Southampton, Southampton, United Kingdom; 4 University of Southhampton, Hampshire, United Kingdom

Abstract

4:40pm-4:45pm Concluding Remarks
CINF: Global Initiatives in Research Data Management & Discovery 1:00pm - 5:00pm
Sunday, March 13
Room 25B - San Diego Convention Center
Ian Bruno, Leah McEwen, Organizing
Ian Bruno
Cosponsored by: ANYL, COMP, MEDI and PHYS, Presiding
1:00pm-1:15pm Introductory Remarks
1:15pm-1:45pm CINF 13: Open data is not enough: A look at the Research Data Alliance

Mark Parsons, parsom3@rpi.edu

Research Data Alliance, Boulder, Colorado, United States

Abstract

1:45pm-2:15pm CINF 14: Responses to the data revolution: CODATA on policy, data science, and capacity building
Simon Hodson1, John Rumble2, jumbleusa@earthlink.net

1 CODATA, Paris, France; 2 R&R Data Services, Gaithersburg, Maryland, United States

Abstract

2:15pm-2:45pm CINF 15: Moving research forward with persistent identifiers and services
Patricia Cruse, patricia.cruse@datacite.org

DataCite, Berkeley, California, United States

Abstract

2:45pm-3:15pm CINF 16: Discoverability and reusability of FAIR chemistry research data as a key outcome of registering persistent identifiers and standardised metadata with DataCite
Henry Rzepa1, rzepa@ic.ac.uk, Matthew Harvey2, Andrew Mclean3

1 Chemistry, Imperial College London, London, United Kingdom; 2 HPC division, Imperial College London, London, United Kingdom; 3 ICT Division, Imperial College London, London, United Kingdom

Abstract

3:15pm-3:30pm Intermission
3:30pm-4:00pm CINF 17: Surveying and tracking the biomedical data landscape
Maryann Martone, mmartone@ucsd.edu

Neurosciences, University of California, San Diego, San Diego, California, United States

Abstract

4:00pm-4:30pm CINF 18: Data Observation Network for Earth: Earth and environmental science data management and discovery
Amber Budden1, aebudden@dataone.unm.edu, William Michener1, Dave Vieglais2, Rebecca Koskela1, Heather Soyka1

1 University of New Mexico, Albuquerque, New Mexico, United States; 2 University of Kansas, Lawrence, Kansas, United States

Abstract

4:30pm-5:00pm CINF 19: California Digital Library: Advancing the digital transition of scholarly information
John Chodacki, John.Chodacki@ucop.edu

California Digital Library, University of California, Oakland, California, United States

Abstract

CINF: From Data to Prediction: Applying Structural Knowledge in Drug Discovery & Development 1:30pm - 4:50pm
Sunday, March 13
Room 25A - San Diego Convention Center
Jason Cole, Organizing
Jason Cole, Presiding
1:30pm-1:35pm Introductory Remarks
1:35pm-2:05pm CINF 28: Towards a fully automated creation of large protein structure ensembles
Stefan Bietz, Matthias Rarey, rarey@zbh.uni-hamburg.de

University of Hamburg, Hamburg, Germany

Abstract

2:05pm-2:35pm CINF 29: On our way to the automated search for ligand-sensing cores

Tobias Brinkjost1,2, tobias.brinkjost@tu-dortmund.de, Christiane Ehrt2, Petra Mutzel1, Oliver Koch2

1 Faculty of computer science, TU Dortmund University, Dortmund, Germany; 2 Faculty of chemistry and chemical biology, TU Dortmund University, Dortmund, Germany

Abstract

2:35pm-3:05pm CINF 30: Deep learning in the 3rd dimension: Structure-based bioactivity prediction on novel targets
Abraham Heifets, abe@atomwise.com, Izhar Wallach, Michael Dzamba

Atomwise, Inc., San Francisco, California, United States

Abstract

3:05pm-3:20pm Intermission
3:20pm-3:50pm CINF 31: CDD vision: Advanced analytics, calculations, and visualization live in CDD vault
Barry Bunin, bbunin@hotmail.com

CDD, Belmont, California, United States

Abstract

3:50pm-4:20pm CINF 32: Advances in data provisioning

Marian Brodney1, marian.d.brodney@pfizer.com, Jacquelyn Klug-McLeod2, Gregory Bakken2, Robert Stanton1

1 Computational Sciences Center of Excellence, Pfizer, Cambridge, Massachusetts, United States; 2 Computational Sciences Center of Excellence, Pfizer, Groton, Connecticut, United States

Abstract

4:20pm-4:50pm CINF 33: Chemical information on the web: Find and be found

Asta Gindulyte, mandroji@yahoo.com

National Center for Biotechnology Information, U.S. National Library of Medicine, Bethesda, Maryland, United States

Abstract

CINF: CINF Scholarships for Scientific Excellence: Student Poster Competition 6:30pm - 8:30pm
Sunday, March 13
Room 3 - San Diego Convention Center
6:30pm-8:30pm CINF 34: Quantifying the effect that chemical environment exerts upon changes in property in matched molecular pairs analysis
Iva Lukac1, i.lukac@2013.ljmu.ac.uk, Andrew Leach1,3, Edward Griffen3, Alexander Dossetter2

1 School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, United Kingdom; 2 MedChemica Limited, Macclesfield, United Kingdom; 3 Medchemica Ltd, Macclesfield, United Kingdom

Abstract

6:30pm-8:30pm CINF 35: CSNAP: A new chemoinformatics approach for target identification using chemical similarity networks
Yu-Chen Lo1, bennylo@ucla.edu, Silvia Senese1, Chien-Ming Li3, Qiyang Hu2, Yong Huang3, Robert Damoiseaux4, Jorge Torres1

1 Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California, United States; 2 Institute for Digital Research and Education, University of California, Los Angeles, Los Angeles, California, United States; 3 Drug Study Units, University of California, San Francisco, San Francisco, California, United States; 4 Molecular Shared Screening Resource, University of California, Los Angeles, Los Angeles, California, United States

Abstract

6:30pm-8:30pm CINF 36: Prediction and quantification of cation-π interactions in ligand-bromodomain binding: Using quantum chemistry to capture electronic effects
Wilian Augusto Cortopassi, wilian.cortopassi@chem.ox.ac.uk, Robert Paton

Chemistry Research Laboratory, University of Oxford, Oxford, United Kingdom

Abstract

6:30pm-8:30pm CINF 37: 3Dmol.js: Chemical structure visualization for the modern web
Jasmine Collins1, jlc206@pitt.edu, Matthew Ragoza3, Justin Jensen4, David Koes2

1 Computer Science/Neuroscience, University Of Pittsburgh, Pittsburgh, Pennsylvania, United States; 2 Computational and Systems Biology, University of Pittsburgh, Pittsburgh, Pennsylvania, United States; 3 University Of Pittsburgh, Pittsburgh, Pennsylvania, United States; 4 Pittsburgh Science & Technology Academy, Pittsburgh, Pennsylvania, United States

Abstract

6:30pm-8:30pm CINF 38: General purpose 2D and 3D similarity approach to identify hERG blockers
Patric Schyman, pschyman@bhsai.org, Ruifeng Liu, Anders Wallqvist

DoD Biotechnology High Performance Computing Software Applications Institute, Frederick, Maryland, United States

Abstract

6:30pm-8:30pm CINF 39: Indexing techniques and algorithms to efficiently mine interaction patterns in large sets of protein-ligand-complexes
Therese Inhester2, inhester@zbh.uni-hamburg.de, Matthias Rarey1

1 University of Hamburg, Hamburg, Germany; 2 Center for Bioinformatics, University of Hamburg, Hamburg, Germany

Abstract

6:30pm-8:30pm CINF 40: Development and application of multiclass QSAR models for predicting human skin sensitization
Vinicius Alves3,2, viniciusm.alves@gmail.com, Alexey Zakharov1, Eugene Muratov3, Denis Fourches5, Nicole Kleinstreuer4, Judy Strickland4, Carolina Andrade2, Alexander Tropsha3

1 CADD Group, Chemical Biology Laboratory, Center for Cancer Research, National Cancer Institute, Frederick, Maryland, United States; 2 Faculty of Pharmacy, Federal University of Goias, Goiania, Goias, Brazil; 3 UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, United States; 4 Contractor supporting the NTP Interagency Center for the Evaluation of Alternative Toxicological Methods (NICEATM), ILS, Inc., Research Triangle Park, North Carolina, United States; 5 Department of Chemistry and Bioinformatics Research Center, North Carolina State University, Chapel Hill, North Carolina, United States

Abstract

6:30pm-8:30pm CINF 41: Virtual screening in the cloud computing environment
Aaron Cooper1, aaron.cooper@stlcop.edu, Mathew Koebel3, Grant Schmadeke1, Suman Sirimulla2

1 Basic Sciences, St. Louis College of Pharmacy, St. Louis, Missouri, United States; 2 Basic Sciences, St.Louis College of Pharmacy, St. Louis, Missouri, United States

Abstract

6:30pm-8:30pm CINF 42: Structural evolution of Tcn (n = 4–20) clusters from first-principles global minimization
Chad Priest1, cprie003@ucr.edu, De-en Jiang2

1 Chemsitry, University California, Riverside, Riverside, California, United States; 2 Department of Chemistry, University of California, Riverside, Riverside, California, United States

Abstract

CINF: Beyond Digitized Paper: The Next Generation of ELNs 8:15am - 12:00pm
Monday, March 14
Room 24C - San Diego Convention Center
Erin Davis, David Deng, Organizing
Erin Davis, David Deng, Presiding
8:15am-8:20am Introductory Remarks
8:20am-8:45am CINF 50: Toward semantic representation of science in electronic laboratory notebooks (ELNs)
Stuart Chalk, schalk@unf.edu

Department of Chemistry, University of North Florida, Jacksonville, Florida, United States

Abstract

8:45am-9:10am CINF 51: New cloud-based ELN with built-in raw analytical data support and automatic structure confirmation capabilities
Santiago Dominguez Vivero1, sdominguez@mestrelab.com, Juan Cobas Gomez1, Santiago Fraga Castro1, Francisco Javier Sardina2

1 Mestrelab Research SL, Hereford, Herefordshire, United Kingdom; 2 Chemistry, University of Santiago de Compostela, Santiago De Compostela, A Coruña, Spain

Abstract

9:10am-9:35am CINF 52: Mobile interfaces for a digital research notebook
Jeremy Frey2, j.g.frey@soton.ac.uk, Cerys Willoughby2, Simon Coles1, Richard Whitby3, Colin Bird2

1 University of Southampton, Hampshire, United Kingdom; 2 University of Southampton, Southampton, United Kingdom; 3 Univeristy of Southampton, Southampton, Hants, United Kingdom

Abstract

9:35am-10:00am CINF 53: Not just another reaction database
Aileen Day2, Valery Tkachenko2, tkachenkov@rsc.org, Alexey Pshenichnov2, Leah McEwen1, Simon Coles3, Richard Whitby3

1 Clark Library, Cornell University, Ithaca, New York, United States; 2 Royal Society of Chemistry, Rockville, Maryland, United States; 3 University of Southhampton, Hampshire, United Kingdom

Abstract

10:00am-10:15am Intermission
10:15am-10:40am CINF 54: Directly upload data from an ELN into PubChem
Ben Shoemaker, shoemake@mail.nih.gov, Asta Gindulyte, Evan Bolton, Steve Bryant

NCBI / NLM / NIH, Bethesda, Maryland, United States

Abstract

10:40am-11:05am CINF 55: Intuitive collaboration platform: A Scilligence story
Rajeev Hotchandani1, hotchandani@yahoo.com, Jinbo Lee2

1 Scilligence, Watertown, Massachusetts, United States; 2 Scilligence Corporation, Burlington, Massachusetts, United States

Abstract

11:05am-11:30am CINF 56: ACAS LIMS simplifies diverse data loading, management, and querying
John McNeil, john@mcneilco.com, Guy Oshiro, guy@mcneilco.com, Brian Fielder, bfielder@hmc.edu, Eva Gao, Samuel Meyer, Brian Bolt, Fiona McNeil, Matthew Shaw, Kelley Carr

John McNeil & Co., San Diego, California, United States

Abstract

11:30am-11:55am CINF 57: ChemEngine: An automated chemical data harvesting tool for molecular inventory and chemical computing from scientific literature

Muthukumarasamy Karthikeyan1, karthincl@gmail.com, Renu Vyas2

1 Digital Information Resource Centre, CSIR National Chemical Laboratory, Pune, India; 2 Chemical Engineering and Process Development, CSIR-National Chemical Laboratory, Pune, MH, India

Abstract

11:55am-12:00pm Concluding Remarks
CINF: Global Initiatives in Research Data Management & Discovery 8:15am - 11:55am
Monday, March 14
Room 25B - San Diego Convention Center
Ian Bruno, Leah McEwen, Organizing
Leah McEwen
Cosponsored by: ANYL, COMP, MEDI and PHYS, Presiding
8:15am-8:20am Introductory Remarks
8:20am-8:45am CINF 43: PubChem BioAssay: A decade’s practice for managing chemistry research data
Yanli Wang, ywang@ncbi.nlm.nih.gov

NCBI, NLM, NIH, Building 38A, Room 5S506, 8600 Rockville Pike, Bethesda, Maryland, United States

Abstract

8:45am-9:15am CINF 44: Data infrastructural design for informing critical evaluation
Kenneth Kroenlein, kenneth.kroenlein@nist.gov

Thermodynamics Research Center, National Institute of Standards and Technology, Boulder, Colorado, United States

Abstract

9:15am-9:40am CINF 45: Community-driven disciplinary data repositories: A case study
Ian Bruno, bruno@ccdc.cam.ac.uk, Colin Groom

Cambridge Crystallographic Data Centre, Cambridge, United Kingdom

Abstract

9:40am-10:10am CINF 46: ICSU World Data System: Trusted data services for global science
Mustapha Mokrane1, Jean-Bernard Minster2, jbminster@ucsd.edu, Rorie Edmunds1

1 International Programme Office, ICSU World Data System, Koganei, Tokyo, Japan; 2 Institute of Geophysics and Planetary Physics, Scripps Institution of Oceanography, La Jolla, California, United States

Abstract

10:10am-10:25am Intermission
10:25am-10:55am CINF 47: STRENDA and MIRAGE: Examples of community-based data reporting standardization initiatives
Martin Hicks, mhicks@beilstein-institut.de, Carsten Kettner, ckettner@beilstein-institut.de

Beilstein Institut, Frankfurt, Germany

Abstract

10:55am-11:25am CINF 48: Standardizing the description of nanomaterials: The CODATA uniform description system
John Rumble1, jumbleusa@earthlink.net, Steven Freiman2, Clayton Teague3

1 R&R Data Services, Gaithersburg, Maryland, United States; 2 Freiman Consulting, Potomac, Maryland, United States; 3 Teague Consulting, Gaithersburg, Maryland, United States

Abstract

11:25am-11:55am CINF 49: Scientific units in the electronic age
Stuart Chalk, schalk@unf.edu

Department of Chemistry, University of North Florida, Jacksonville, Florida, United States

Abstract

CINF: Informatics & Quantum Mechanics: Combining Big Data & DFT in Pharma & Materials 8:40am - 12:00pm
Monday, March 14
Room 25A - San Diego Convention Center
Art Cho, Organizing
Art Cho, Presiding
8:40am-8:45am Introductory Remarks
8:45am-9:15am CINF 58: Screening of materials for energy applications based on transport properties: Methods and data automation tools

Boris Kozinsky, bkoz37@gmail.com

Bosch Research, Waban, Massachusetts, United States

Abstract

9:15am-9:45am CINF 59: High-throughput chemical simulations and virtual screening for materials discovery
Mathew Halls, mhalls@mhalls.com, David Giesen, Thomas Hughes, Shaun Kwak, Thomas Mustard, Jacob Gavartin, Alexander Goldberg, Yixiang Cao

Schrodinger Inc., San Diego, California, United States

Abstract

9:45am-10:15am CINF 60: Machine learning and high-throughput quantum chemistry methods for the discovery of organic materials
Alan Aspuru-Guzik, aspuru@chemistry.harvard.edu

Harvard University, Cambridge, Massachusetts, United States

Abstract

10:15am-10:30am Intermission
10:30am-11:00am CINF 61: Using drug discovery methods to accelerate the search for better battery materials
Joshua Schrier, jschrier@haverford.edu

Chemistry, Haverford College, Haverford, Pennsylvania, United States

Abstract

11:00am-11:30am CINF 62: Combining density functional theory with cheminformatics for development of a new-paradigm ligand screening method in computational drug discovery
Art Cho1,2, artcho@korea.ac.kr

1 Korea University, Seoul, Korea (the Republic of); 2 Quantum Bio Solutions, Seoul, Korea (the Republic of)

Abstract

11:30am-12:00pm CINF 63: Discovery through deterministic optimization: Navigating chemical space for effective material design

Jennifer Elward, jen.elward@gmail.com, Christopher Rinderspacher

Army Research Laboratory, Aberdeen Proving Ground, Maryland, United States

Abstract

CINF: Chemical Information for Small Businesses & Startups 1:00pm - 4:55pm
Monday, March 14
Room 24C - San Diego Convention Center
Edlyn Simmons, Organizing
Edlyn Simmons
Cosponsored by: CPRM and SCHB, Presiding
1:00pm-1:15pm Introductory Remarks
1:15pm-1:40pm CINF 72: Building a business with and without scientific computing: The five W's and one H
Steven Muskal, smuskal@eidogen-sertanty.com

Suite 103-475, Eidogen, Oceanside, California, United States

Abstract

1:40pm-2:05pm CINF 73: Interactive cheminformatics for occasional use in SMEs
Therese Inhester1, inhester@zbh.uni-hamburg.de, Matthias Hilbig3, Matthias Rarey2

1 Center for Bioinformatics, University of Hamburg, Hamburg, Germany; 2 University of Hamburg, Hamburg, Germany

Abstract

2:05pm-2:30pm CINF 74: Playing by the rules: Knowing what applies and what information you have to maintain regarding your chemical inventory
Frankie Wood-Black, fwblack@cableone.net

Ag., Science and Engineering, Northern Oklahoma College, Ponca City, Oklahoma, United States

Abstract

2:30pm-2:55pm CINF 75: ChemSpider: Search and share chemistry… for free
Serin Dabb, dabbs@rsc.org

The Royal Society of Chemistry, Cambridge, United Kingdom

Abstract

2:55pm-3:10pm Intermission
3:10pm-3:35pm CINF 76: What chemists and other scientists need to know about their duty of disclosure under the new law governing the patenting process in the US
Xavier Pillai, xpillai@leydig.com

Leydig Voit Mayer Ltd, Chicago, Illinois, United States

Abstract

3:35pm-4:00pm CINF 77: Monitoring the minnows: Using IP information to understand what small businesses are doing
Stephen Adams, stephen.adams@magister.co.uk

Magister Ltd, Roche, Cornwall, United Kingdom

Abstract

4:00pm-4:25pm CINF 78: Patent information in PubChem for small businesses and startups
Sunghwan Kim, kimsungh@ncbi.nlm.nih.gov, Paul Thiessen, Evan Bolton, Steve Bryant

National Library of Medicine, National Institutes of Health, Rockville, Maryland, United States

Abstract

4:25pm-4:50pm CINF 79: Open patent chemistry “big bang” presents large opportunities for small enterprises
Christopher Southan, cdsouthan@gmail.com

Guide to PHARMACOLOGY, University of Edinburgh, Göteborg, Sweden

Abstract

4:50pm-4:55pm Concluding Remarks
CINF: Global Initiatives in Research Data Management & Discovery 1:00pm - 5:00pm
Monday, March 14
Room 25B - San Diego Convention Center
Ian Bruno, Leah McEwen, Organizing
Ian Bruno, Leah McEwen
Cosponsored by: ANYL, COMP, MEDI and PHYS, Presiding
1:00pm-1:05pm Introductory Remarks
1:05pm-1:35pm CINF 64: Authoring tools to automate data sharing in scientific publishing
John Kitchin, jkitchin@andrew.cmu.edu

Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania, United States

Abstract

1:35pm-2:00pm CINF 65: Facilitating the inclusion of analytical raw data in the submission and review process
Santiago Dominguez Vivero1, sdominguez@mestrelab.com, Juan Cobas Gomez1, Felipe Seoane1, Jose Garcia Pulido1, Agustin Barba1, Jesus Varela Carrete2

1 Mestrelab Research SL, Hereford, Herefordshire, United Kingdom; 2 Chemistry, University of Santiago de Compostela, Santiago de Compostela, A Coruña, Spain

Abstract

2:00pm-2:30pm CINF 66: Crystallography: A domain exemplar for chemistry data management
Simon Coles, s.j.coles@soton.ac.uk

University of Southhampton, Hampshire, United Kingdom

Abstract

2:30pm-2:55pm CINF 67: Are data management solutions developed for commercial organizations suitable for academic research?
Mariana Vaschetto, mariana.vaschetto@dotmatics.com, Tom Oldfield, Michael Hartshorn

Dotmatics, Bishops Stortford, United Kingdom

Abstract

2:55pm-3:10pm Intermission
3:10pm-3:30pm CINF 68: Data sharing in life sciences R&D: Pre-competitive collaboration through the Pistoia Alliance
Carmen Nitsche, cnitsche@swbell.net

Pistoia Alliance, San Antonio, Texas, United States

Abstract

3:30pm-3:50pm CINF 69: The Royal Society of Chemistry and the data publication landscape
Serin Dabb, dabbs@rsc.org

The Royal Society of Chemistry, Cambridge, United Kingdom

Abstract

3:50pm-4:10pm CINF 70: Digital IUPAC: The need for global representation of chemistry and chemical information in the digital age
Jeremy Frey, j.g.frey@soton.ac.uk

University of Southampton, Southampton, United Kingdom

Abstract

4:10pm-4:30pm CINF 71: DIG chemistry: Establishing a research data interest group to address the many faces of chemical data management
Leah McEwen, lrm1@cornell.edu

Clark Library, Cornell University, Ithaca, New York, United States

Abstract

4:30pm-5:00pm Panel Discussion
CINF: Informatics & Quantum Mechanics: Combining Big Data & DFT in Pharma & Materials 1:30pm - 4:45pm
Monday, March 14
Room 25A - San Diego Convention Center
Art Cho, Organizing
Art Cho, Presiding
1:30pm-2:00pm CINF 80: In silico, high-throughput screening of non-fullerene acceptor materials for applications of organic photovoltaic devices: A Harvard clean energy project study
Steven Lopez, stevenlopez0209@gmail.com, Edward Pyzer-Knapp, Alan Aspuru-Guzik

Harvard University, Cambridge, Massachusetts, United States

Abstract

2:00pm-2:30pm CINF 81: Regioselectivity prediction of metabolic reactions based on ab initio derived descriptors

Arndt Finkelmann2, arndt.finkelmann@pharma.ethz.ch, Andreas Göller1, Gisbert Schneider2

1 Global Drug Discovery, Bayer Pharma AG, Wuppertal, Germany; 2 Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland

Abstract

2:30pm-3:00pm CINF 82: COSMO-based approach for the design of solvents to optimize reaction rates
Nicholas Austin1, nick.austin111@gmail.com, Nikolaos Sahinidis2, Daniel Trahan3

1 Chemical Engineering, Carnegie Mellon University, Bowling Green, Kentucky, United States; 2 Dept Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania, United States; 3 The Dow Chemical Company, Freeport, Texas, United States

Abstract

3:00pm-3:15pm Intermission
3:15pm-3:45pm CINF 83: Efficient, first-principles-based screening for high-charge carrier mobility in organic crystals
Christoph Schober, christoph.schober@ch.tum.de, Karsten Reuter, Harald Oberhofer

Chair of Theoretical Chemistry, Technical University Munich, Garching, Germany

Abstract

3:45pm-4:15pm CINF 84: Data-driven chemistry: From small molecules to discovery of new functional materials
Olexandr Isayev2, olexandr@olexandrisayev.com, Alexander Tropsha1

1 Univ of North Carolina, Chapel Hill, North Carolina, United States; 2 UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, United States

Abstract

4:15pm-4:45pm CINF 85: Multi-agent approach for molecular modeling in chemical vapor deposition
Luke Achenie, achenie@vt.edu

Virginia Tech, Blacksburg, Virginia, United States

Abstract

CINF: Sci-Mix 8:00pm - 10:00pm
Monday, March 14
Hall D/E - San Diego Convention Center
8:00pm-10:00pm CINF 105: Supporting openness and reproducibility in scientific research: The Center for Open Science

Sara Bowman, sed8n@virginia.edu

Center for Open Science, Charlottesville, Virginia, United States

8:00pm-10:00pm CINF 110: Building a better materials science database: Challenges and opportunities

Robin Padilla, robin.padilla@springer.com, Michael Klinge, michael.klinge@springer.com

Corporate Markets & Databases, Springer Nature, Heidelberg, Germany

8:00pm-10:00pm CINF 116: Competitive intelligence workbench: Getting access to information for decision making

Huijun wang, huijun.wang@merck.com

Merck, Kenilworth, New Jersey, United States

8:00pm-10:00pm CINF 117: Using systems biology in computational drug design workflows

George Nicola, george.nicola@outlook.com, Bruce Kovacs

Afecta Pharmaceuticals, Irvine, California, United States

8:00pm-10:00pm CINF 131: Comparative toxicogenomics database: Advancing understanding of molecular connections among chemicals, genes, and diseases

Cynthia Grondin, cjgrondin@ncsu.edu, Allan Davis, Thomas Weigers, Carolyn Mattingly

Biology, North Carolina State University, Raleigh, North Carolina, United States

8:00pm-10:00pm CINF 139: Enhanced chemical understanding through 3D-printed models

Amy Sarjeant1, sarjeant@ccdc.cam.ac.uk, Peter Wood4, Ian Bruno1, Ye Li2, Vincent Scalfani3, Shawn O'Grady2

1 Cambridge Crystallographic Data Centre, Cambridge, United Kingdom; 2 University of Michigan, Ann Arbor, Michigan, United States; 3 University Libraries, University of Alabama, Tuscaloosa, Alabama, United States; 4 CCDC, Cambridge, United Kingdom

8:00pm-10:00pm CINF 13: Open data is not enough: A look at the Research Data Alliance

Mark Parsons, parsom3@rpi.edu

Research Data Alliance, Boulder, Colorado, United States

8:00pm-10:00pm CINF 143: Chemical knowledge representation and access in Wolfram|Alpha and Mathematica

Eric Weisstein, eww@wolfram.com

Scientific Content, Wolfram|Alpha, Champaign, Illinois, United States

8:00pm-10:00pm CINF 147: Leveraging the VIVO research networking system to facilitate collaboration and data visualization

Michaeleen Trimarchi, Danielle Bodrero Hoggan, danielle@scripps.edu

Kresge Library, The Scripps Research Institute, La Jolla, California, United States

8:00pm-10:00pm CINF 165: Predicting drug-induced hepatic systems' toxicity by integrating transporter interaction profiles

Eleni Kotsampasakou, eleni.kotsampasakou@univie.ac.at, Gerhard Ecker

Department of Pharmaceutical Chemistry, University of Vienna, Vienna, Austria

8:00pm-10:00pm CINF 21: Deep convolutional neural networks for autonomous discovery of molecular interactions

Abraham Heifets, Izhar Wallach, Michael Dzamba, misko@atomwise.com

Atomwise, Inc., San Francisco, California, United States

8:00pm-10:00pm CINF 29: On our way to the automated search for ligand-sensing cores

Tobias Brinkjost1,2, tobias.brinkjost@tu-dortmund.de, Christiane Ehrt2, Petra Mutzel1, Oliver Koch2

1 Faculty of computer science, TU Dortmund University, Dortmund, Germany; 2 Faculty of chemistry and chemical biology, TU Dortmund University, Dortmund, Germany

8:00pm-10:00pm CINF 2: Standard JSON molecule, a solution to a cross-vendor molecule file format?

Brian Cole, coleb@eyesopen.com

OpenEye Scientific Software, Santa Fe, New Mexico, United States

8:00pm-10:00pm CINF 32: Advances in data provisioning

Marian Brodney1, marian.d.brodney@pfizer.com, Jacquelyn Klug-McLeod2, Gregory Bakken2, Robert Stanton1

1 Computational Sciences Center of Excellence, Pfizer, Cambridge, Massachusetts, United States; 2 Computational Sciences Center of Excellence, Pfizer, Groton, Connecticut, United States

8:00pm-10:00pm CINF 33: Chemical information on the web: Find and be found

Asta Gindulyte, mandroji@yahoo.com

National Center for Biotechnology Information, U.S. National Library of Medicine, Bethesda, Maryland, United States

8:00pm-10:00pm CINF 57: ChemEngine: An automated chemical data harvesting tool for molecular inventory and chemical computing from scientific literature

Muthukumarasamy Karthikeyan1, karthincl@gmail.com, Renu Vyas2

1 Digital Information Resource Centre, CSIR National Chemical Laboratory, Pune, India; 2 Chemical Engineering and Process Development, CSIR-National Chemical Laboratory, Pune, MH, India

8:00pm-10:00pm CINF 58: Screening of materials for energy applications based on transport properties: Methods and data automation tools

Boris Kozinsky, bkoz37@gmail.com

Bosch Research, Waban, Massachusetts, United States

8:00pm-10:00pm CINF 63: Discovery through deterministic optimization: Navigating chemical space for effective material design

Jennifer Elward, jen.elward@gmail.com, Christopher Rinderspacher

Army Research Laboratory, Aberdeen Proving Ground, Maryland, United States

8:00pm-10:00pm CINF 81: Regioselectivity prediction of metabolic reactions based on ab initio derived descriptors

Arndt Finkelmann2, arndt.finkelmann@pharma.ethz.ch, Andreas Göller1, Gisbert Schneider2

1 Global Drug Discovery, Bayer Pharma AG, Wuppertal, Germany; 2 Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland

8:00pm-10:00pm CINF 99: Applications of drug-target data in translating genomic variation into drug discovery opportunities

Anna Gaulton, agaulton@ebi.ac.uk

Chemogenomics Team, European Molecular Biology Laboratory - European Bioinformatics Institute, Cambridge, United Kingdom

CINF: Chemistry, Data & the Semantic Web: An Important Triple to Advance Science 8:15am - 11:55am
Tuesday, March 15
Room 25B - San Diego Convention Center
Evan Bolton, Stuart Chalk, Organizing
Evan Bolton, Stuart Chalk, Presiding
8:15am-8:20am Introductory Remarks
8:20am-8:45am CINF 86: Towards knowledge representation improvements in chemistry
Evan Bolton, evan.e.bolton@gmail.com

NCBI / NLM / NIH, Warrenton, Virginia, United States

Abstract

8:45am-9:10am CINF 87: Chemical classifications for biology and medicine
Minoru Kanehisa, kanehisa@kuicr.kyoto-u.ac.jp

Institute for Chemical Research, Kyoto University, Uji Kyoto, Japan

Abstract

9:10am-9:35am CINF 88: Withdrawn
9:35am-10:00am CINF 89: ChEBI database and ontology: A key resource for chemical biology and metabolomics
Gareth Owen, gowen@ebi.ac.uk

EMBL-EBI, Ely, United Kingdom

Abstract

10:00am-10:15am Intermission
10:15am-10:40am CINF 90: Classifying chemistry: Current efforts in Canada
David Wishart, dwishart@ualberta.ca

Biological Sciences, University of Alberta, Edmonton, Alberta, Canada

Abstract

10:40am-11:05am CINF 91: Classifying compounds in public databases
Lutz Weber, lutz.weber@ontochem.com

IT, OntoChem, Germering, Germany

Abstract

11:05am-11:30am CINF 92: Automated structural and functional annotation of small molecules using integrated chemical ontologies: ClassyFire, ChemOnt, and downstream applications
Yannick Djoumbou Feunang, djoumbou@ualberta.ca

Biological Sciences, University Of Alberta, Edmonton, Alberta, Canada

Abstract

11:30am-11:55am CINF 93: Evaluation of machine-generated chemical ontologies for molecular information
Stephen Boyer, skboyer@gmail.com, Thomas Griffin, Eric Louie

IBM Research, San Jose, California, United States

Abstract

CINF: Driving Change: Impact of Funders on the Research Data & Publications Landscape 8:35am - 12:00pm
Tuesday, March 15
Room 25A - San Diego Convention Center
Elsa Alvaro, Andrea Twiss-Brooks, Organizing
Elsa Alvaro
Cosponsored by: MEDI and ORGN, Presiding
8:35am-8:40am Introductory Remarks
8:40am-8:50am Update on NSF MPS Open Data Policies
8:50am-9:15am CINF 100: NIH public access policy
Neil Thakur, thakurn@od.nih.gov

NIH, Rockville, Maryland, United States

Abstract

9:15am-9:40am CINF 101: U.S. Department of Energy public access plan
Laura Biven, laura.biven@science.doe.gov

US Department of Energy, Washington, D.C., District of Columbia, United States

Abstract

9:40am-10:05am CINF 102: Helping authors and funders achieve open access goals at ACS Publications
Darla Henderson, D_Henderson@acs.org

Publications Division, American Chemical Society, Washington, District of Columbia, United States

Abstract

10:05am-10:30am CINF 103: Libraries at the hub as the federally funded research wheel turns to open
Shannon Kipphut-Smith1, sk60@rice.edu, Betty Rozum2, betty.rozum@usu.edu, Becky Thoms3, becky.thoms@usu.edu

1 Rice University, Houston, Texas, United States; 2 Utah State University, Logan, Utah, United States

Abstract

10:30am-10:45am Intermission
10:45am-11:10am CINF 104: SHARE phase II: Enhancing the dataset and engaging the community
Judy Ruttenberg, judy@arl.org

Association of Research Libraries, Washington, District of Columbia, United States

Abstract

11:10am-11:35am CINF 105: Supporting openness and reproducibility in scientific research: The Center for Open Science

Sara Bowman, sed8n@virginia.edu

Center for Open Science, Charlottesville, Virginia, United States

Abstract

11:35am-12:00pm CINF 106: Impact of open publishing: Scalability, sustainability, and success
Ann Gabriel, a.gabriel@elsevier.com

Elsevier, New York, New York, United States

Abstract

CINF: Linking Big Data with Chemistry: Databases Connecting Genomics, Biological Pathways & Targets to Chemistry 9:30am - 11:50am
Tuesday, March 15
Room 24C - San Diego Convention Center
Rachelle Bienstock, Organizing
Rachelle Bienstock, Presiding
9:30am-9:35am Introductory Remarks
9:35am-9:55am CINF 94: Connecting 3D chemical data with biological information
Ian Bruno, bruno@ccdc.cam.ac.uk, Suzanna Ward, Elizabeth Thomas, Colin Groom

Cambridge Crystallographic Data Centre, Cambridge, United Kingdom

Abstract

9:55am-10:15am CINF 95: PubChem BioAssay: Link chemical research to GenBank and beyond
Yanli Wang, ywang@ncbi.nlm.nih.gov

Building 38a, Room 5s506, Bethesda, Maryland, United States

Abstract

10:15am-10:35am CINF 96: Withdrawn
10:35am-10:50am Intermission
10:50am-11:10am CINF 97: Predicting adverse drug events using literature-based pathway analysis
James Rinker, j.rinker@elsevier.com, Timothy Hoctor

R & D Solutions, Elsevier Inc., Philadelphia, Pennsylvania, United States

Abstract

11:10am-11:30am CINF 98: Intersecting different databases to define the inner and outer limits of the data-supported druggable proteome
Christopher Southan, cdsouthan@gmail.com

Guide to PHARMACOLOGY, University of Edinburgh, Göteborg, Sweden

Abstract

11:30am-11:50am CINF 99: Applications of drug-target data in translating genomic variation into drug discovery opportunities

Anna Gaulton, agaulton@ebi.ac.uk

Chemogenomics Team, European Molecular Biology Laboratory - European Bioinformatics Institute, Cambridge, United Kingdom

Abstract

CINF: Chemistry, Data & the Semantic Web: An Important Triple to Advance Science 1:30pm - 4:45pm
Tuesday, March 15
Room 25B - San Diego Convention Center
Evan Bolton, Stuart Chalk, Organizing
Evan Bolton, Stuart Chalk, Presiding
1:30pm-1:35pm Introductory Remarks
1:35pm-2:00pm CINF 107: Representing the chemistry of 800,000 crystal structures
Suzanna Ward, ward@ccdc.cam.ac.uk, Ian Bruno, Colin Groom

Cambridge Crystallographic Data Centre, Cambridge, United Kingdom

Abstract

2:00pm-2:25pm CINF 108: CHEMnetBASE and beyond: CRC handbooks and dictionaries in today's world
Fiona Macdonald1, fiona.macdonald@taylorandfrancis.com, Megan Eisenbraun2

1 Taylor and Francis, Boca Raton, Florida, United States; 2 Taylor & Francis, London, United Kingdom

Abstract

2:25pm-2:50pm CINF 109: Collection, curation, and communication of thermophysical and thermochemical property data at the NIST Thermodynamics Research Center
Andrei Kazakov1, andrei.kazakov@nist.gov, Robert Chirico3, Chris Muzny4, Vladimir Diky5, Eugene Paulechka1, Ala Bazyleva1, Joseph Magee2, Scott Townsend1, Kenneth Kroenlein2

1 NIST, Boulder, Colorado, United States; 2 Thermodynamics Research Center, National Institute of Standards and Technology, Boulder, Colorado, United States; 3 National Institute of Standards Technology, Boulder, Colorado, United States

Abstract

2:50pm-3:15pm CINF 110: Building a better materials science database: Challenges and opportunities

Robin Padilla, robin.padilla@springer.com, Michael Klinge, michael.klinge@springer.com

Corporate Markets & Databases, Springer Nature, Heidelberg, Germany

Abstract

3:15pm-3:30pm Intermission
3:30pm-3:55pm CINF 111: TCI’s approaches to chemical information for researchers
Haruhiko Taguchi1, Tracey Barber2, Tracey.Barber@tcichemicals.com

1 RD (Information Management) Department, Tokyo Chemical Industry Co Ltd, Chuo-ku Tokyo, Japan; 2 Marketing, TCI America, Cambridge, Massachusetts, United States

Abstract

3:55pm-4:20pm CINF 112: Presenting the latest scientific knowledge on an e-commerce website
Jonathan Stephan, jon.stephan@sial.com

Sigma Aldrich, Saint Louis, Missouri, United States

Abstract

4:20pm-4:45pm CINF 113: Beyond chemistry: Collect, organize, and visualize scientific data on the web
David Deng, dengw2@gmail.com, Rajeev Hotchandani, Jinbo Lee

Scilligence, Burlington, Massachusetts, United States

Abstract

CINF: Driving Change: Impact of Funders on the Research Data & Publications Landscape 2:00pm - 4:50pm
Tuesday, March 15
Room 25A - San Diego Convention Center
Elsa Alvaro, Andrea Twiss-Brooks, Organizing
Andrea Twiss-Brooks
Cosponsored by: MEDI and ORGN, Presiding
2:00pm-2:25pm CINF 119: Are we ready to define the scholarly commons?
Maryann Martone1,2, mmartone@ucsd.edu

1 Neurosciences, University of California, San Diego, San Diego, California, United States; 2 Hypothes.is, San Francisco, California, United States

Abstract

2:25pm-2:50pm CINF 120: Research data curation services at UC San Diego library
Ho Jung Yoo, hjsyoo@ucsd.edu, David Minor

Library, UC San Diego, San Diego, California, United States

Abstract

2:50pm-3:15pm CINF 121: Is open science an inevitable outcome of e-science?
Jeremy Frey, j.g.frey@soton.ac.uk

University of Southampton, Southampton, United Kingdom

Abstract

3:15pm-3:40pm CINF 122: Navigating the research data ecosystem
Dan Valen, dan@figshare.com

figshare, Brooklyn, New York, United States

Abstract

3:40pm-3:55pm Intermission
3:55pm-4:20pm CINF 123: Funding mandates and policies: A database provider's response
Ian Bruno1, Colin Groom2, Amy Sarjeant1, sarjeant@ccdc.cam.ac.uk

1 Cambridge Crystallographic Data Centre, Cambridge, United Kingdom; 2 CCDC, Cambridge, United Kingdom

Abstract

4:20pm-4:45pm CINF 124: Quest to find 'broader impact': How funding bodies are using altmetrics to evaluate funded research and grant applications
Sara Rouhi, sara@altmetric.com

Altmetric, Washington, DC, District of Columbia, United States

Abstract

4:45pm-4:50pm Concluding Remarks
CINF: Linking Big Data with Chemistry: Databases Connecting Genomics, Biological Pathways & Targets to Chemistry 2:00pm - 4:05pm
Tuesday, March 15
Room 24C - San Diego Convention Center
Rachelle Bienstock, Organizing
Rachelle Bienstock, Presiding
2:00pm-2:05pm Introductory Remarks
2:05pm-2:25pm CINF 114: How can genomic databases be linked to chemical structural information?
Rachelle Bienstock, rachelleb1@gmail.com

RJB Computational Modeling LLC, Chapel Hill, North Carolina, United States

Abstract

2:25pm-2:45pm CINF 115: Reactome pathway knowledgebase: Connecting pathways, networks, and disease
Robin Haw, robin.haw@oicr.on.ca

Informatics and Bio-computing, OICR, Toronto, Ontario, Canada

Abstract

2:45pm-3:05pm CINF 116: Competitive intelligence workbench: Getting access to information for decision making

Huijun wang, huijun.wang@merck.com

Merck, Kenilworth, New Jersey, United States

Abstract

3:05pm-3:15pm Intermission
3:15pm-3:35pm CINF 117: Using systems biology in computational drug design workflows

George Nicola, george.nicola@outlook.com, Bruce Kovacs

Afecta Pharmaceuticals, Irvine, California, United States

Abstract

3:35pm-3:55pm CINF 118: Combining semantic triples across domains to identify new and novel relationships and knowledge
Matthew Clark, m.clark@elsevier.com, Frederik van den Broek, Anton Yuryev, Maria Shkrob, Sherri Matis-Mitchell, Timothy Hoctor

R & D Solutions, Elsevier Inc., Philadelphia, Pennsylvania, United States

Abstract

3:55pm-4:05pm Concluding Remarks
CINF: Chemistry, Data & the Semantic Web: An Important Triple to Advance Science 8:15am - 11:55am
Wednesday, March 16
Room 25B - San Diego Convention Center
Evan Bolton, Stuart Chalk, Organizing
Evan Bolton, Stuart Chalk, Presiding
8:15am-8:20am Introductory Remarks
8:20am-8:45am CINF 125: Analytical data, the web, and standards for unified laboratory informatics databases
Graham Mc Gibbon1, scitechmaven@gmail.com, Patrick Wheeler2, pwheeler@yahoo.com

1 Advanced Chemistry Development (ACD/Labs), Toronto, Ontario, Canada; 2 Product Development, Advanced Chemistry Development, Encinitas, California, United States

Abstract

8:45am-9:10am CINF 126: From molecular formulas to Markush structures: Different levels of knowledge representation in chemistry
Michael Braden, mbraden@chemaxon.com

ChemAxon, Cambridge, Massachusetts, United States

Abstract

9:10am-9:35am CINF 127: Strategies for creating knowledge from chemistry and text data
Tom Oldfield1, tom.oldfield@dotmatics.com, Mariana Vaschetto1, mariana.vaschetto@dotmatics.com, Jeff Nauss2, jeff.nauss@linguamatics.com

1 Dotmatics, Bishops Stortford, United Kingdom; 2 Linguamatics, San Diego, California, United States

Abstract

9:35am-10:00am CINF 128: Combined structure and reaction retrieval in scientific content: What satisfied users in the past and what they demand for the future
Guido Herrmann1, guido.herrmann@thieme.de, Josef Eiblmaier1, Valentina Eigner-Pitto1

1 Georg Thieme Verlag Kg, Stuttgart, Germany; 1 InfoChem GmbH, Munich, Germany

Abstract

10:00am-10:15am Intermission
10:15am-10:40am CINF 129: Harnessing chemical and toxicological data for the evaluation of food ingredients and packaging
Diane Schmit, dschmit@alumni.ucla.edu, Tammy Page, Kirk Arvidson, Patra Volarath, Leighna Holt

US Food and Drug Administration, College Park, Maryland, United States

Abstract

10:40am-11:05am CINF 130: Expansion of DSSTox: Leveraging public data to create a semantic cheminformatics resource with quality annotations for support of U.S. EPA applications
Christopher Grulke2, Inthirany Thillainadarajah1, Antony Williams1, David Lyons1, Jeff Edwards1, Ann Richard1, richard.ann@epa.gov

1 National Center for Computational Toxicology, US EPA, Research Triangle Park, North Carolina, United States; 2 Zachary Piper Solutions, New Hill, North Carolina, United States

Abstract

11:05am-11:30am CINF 131: Comparative toxicogenomics database: Advancing understanding of molecular connections among chemicals, genes, and diseases

Cynthia Grondin, cjgrondin@ncsu.edu, Allan Davis, Thomas Weigers, Carolyn Mattingly

Biology, North Carolina State University, Raleigh, North Carolina, United States

Abstract

11:30am-11:55am CINF 132: Wikidata: Advancing science through semantic integration of genes, diseases, and drugs
Benjamin Good1, bgood@scripps.edu, Elvira Mitraka2, Andra Waagmeester1,3, Sebastian Burgstaller-Muehlbacher1, Timothy Putman1, Andrew Su1, Lynn Schriml4

1 Department of Molecular and Experimental Medicine, Scripps Research Institute, La Jolla, California, United States; 2 Institute for Genome Sciences, University of Maryland School of Medicine, Baltimore, Maryland, United States; 3 Micelio, Antwerp, Belgium; 4 Epidemiology and Public Health, Institute for Genome Sciences, University of Maryland School of Medicine, Baltimore, Maryland, United States

Abstract

CINF: Reimagining Libraries as Innovation Centers: Enabling, Facilitating & Collaborating throughout the Research Life Cycle 8:45am - 12:00pm
Wednesday, March 16
Room 24C - San Diego Convention Center
Ye Li, Vincent Scalfani, Organizing
Ye Li, Presiding
8:45am-8:50am Introductory Remarks
8:50am-9:15am CINF 133: From dusty stacks to an information hub: Reimagining the UF libraries
Neelam Bharti1, neelambh@ufl.edu, Sara Gonzalez2

1 Marston Science Library, University of Florida, Gainesville, Florida, United States; 2 Marston Science Library, Gainesville, Florida, United States

Abstract

9:15am-9:40am CINF 134: Expanding the research commons model into disciplinary instances
Jeremy Garritano, jgarrita@umd.edu

University Libraries, University of Maryland, College Park, Maryland, United States

Abstract

9:40am-10:05am CINF 135: Libraries for the future: A digital economy perspective
Jeremy Frey, j.g.frey@soton.ac.uk, Steven Brewer

University of Southampton, Southampton, United Kingdom

Abstract

10:05am-10:20am Intermission
10:20am-10:45am CINF 136: Leveraging the interdisciplinarity of chemistry: Building interdisciplinary collaborations
Kiyomi Deards, kiyomideards@gmail.com

Research and Instructional Services, University of Nebraska-Lincoln, Lincoln, Nebraska, United States

Abstract

10:45am-11:10am CINF 137: Predicting local trends in scholarly communication for decision-making in collection development: An exploration beyond citation analysis
Ye Li, liye@umich.edu

University of Michigan, Ann Arbor, Michigan, United States

Abstract

11:10am-11:35am CINF 138: Academic technologies: A new library service to offer advanced software training
Vincent Scalfani, vincent.scalfani@gmail.com, Melissa Green

University Libraries, University of Alabama, Tuscaloosa, Alabama, United States

Abstract

11:35am-12:00pm CINF 139: Enhanced chemical understanding through 3D-printed models

Amy Sarjeant1, sarjeant@ccdc.cam.ac.uk, Peter Wood4, Ian Bruno1, Ye Li2, Vincent Scalfani3, Shawn O'Grady2

1 Cambridge Crystallographic Data Centre, Cambridge, United Kingdom; 2 University of Michigan, Ann Arbor, Michigan, United States; 3 University Libraries, University of Alabama, Tuscaloosa, Alabama, United States; 4 CCDC, Cambridge, United Kingdom

Abstract

CINF: Chemistry, Data & the Semantic Web: An Important Triple to Advance Science 1:30pm - 4:45pm
Wednesday, March 16
Room 25B - San Diego Convention Center
Evan Bolton, Stuart Chalk, Organizing
Evan Bolton, Stuart Chalk, Presiding
1:30pm-1:35pm Introductory Remarks
1:35pm-2:00pm CINF 140: IUPHAR/BPS guide to pharmacology (GtoPdb): Concise mapping for the triples of chemistry, data, and protein target classifications
Christopher Southan, cdsouthan@gmail.com, Joanna Sharman, Adam Pawson, Elena Faccenda, Jamie Davies

Guide to PHARMACOLOGY, University of Edinburgh, Göteborg, Sweden

Abstract

2:00pm-2:25pm CINF 141: Open PHACTS: Semantic interoperability for drug discovery
Herman Van Vlijmen1, hvvlijme@its.jnj.com, Open PHACTS Consortium2

1 Computational Chemistry, Discovery Sciences EU, Janssen, Beerse, Belgium; 2http://www.openphacts.org, Vienna, Austria

Abstract

2:25pm-2:50pm CINF 142: Representation of drug discovery knowledge in the ChEMBL and SureChEMBL databases
Anna Gaulton, agaulton@ebi.ac.uk

Chemogenomics Team, European Molecular Biology Laboratory - European Bioinformatics Institute, Cambridge, United Kingdom

Abstract

2:50pm-3:15pm CINF 143: Chemical knowledge representation and access in Wolfram|Alpha and Mathematica

Eric Weisstein, eww@wolfram.com

Scientific Content, Wolfram|Alpha, Champaign, Illinois, United States

Abstract

3:15pm-3:30pm Intermission
3:30pm-3:55pm CINF 144: Helping people navigate the changing seas of scientific information
David Evans1, david.evans@relx.ch, Pieder Caduff1, Thibault Geoui2, Juergen Swienty-Busch2

1 Reed Elsevier Properties SA, Neuchatel, Switzerland; 2 Elsevier Information Systems, GmbH, Frankfurt, Germany

Abstract

3:55pm-4:20pm CINF 145: Characterization and categorization of novel knowns, unknowns, and the interface between physical and digital
Graeme Whitley1, gwhitley@wiley.com, Bernd Berger2, Timothy Adams2

1 Wiley, Hoboken, New Jersey, United States; 2 Wiley-VCH, Weinheim, Germany

Abstract

4:20pm-4:45pm CINF 146: Semantic approaches for biochemical knowledge discovery
Michel Dumontier, michel.dumontier@gmail.com

Medicine, Stanford University, Stanford, California, United States

Abstract

CINF: Reimagining Libraries as Innovation Centers: Enabling, Facilitating & Collaborating throughout the Research Life Cycle 1:30pm - 4:45pm
Wednesday, March 16
Room 24C - San Diego Convention Center
Ye Li, Vincent Scalfani, Organizing
Vincent Scalfani, Presiding
1:30pm-1:35pm Introductory Remarks
1:35pm-2:00pm CINF 147: Leveraging the VIVO research networking system to facilitate collaboration and data visualization

Michaeleen Trimarchi, Danielle Bodrero Hoggan, danielle@scripps.edu

Kresge Library, The Scripps Research Institute, La Jolla, California, United States

Abstract

2:00pm-2:25pm CINF 148: Stanford profiles created to support the university’s scholarly community
Grace Baysinger, graceb@stanford.edu

Swain Chem & Chem Eng Library, Stanford University Libraries, San Jose, California, United States

Abstract

2:25pm-2:50pm CINF 149: Managing researchers' reputations throughout the research life cycle
Linda Galloway, galloway@syr.edu, Anne Rauh

Syracuse University Libraries, Syracuse, New York, United States

Abstract

2:50pm-3:05pm Intermission
3:05pm-3:30pm CINF 150: Anatomy of the chemistry research enterprise in the academic sector: Serving the underserved in a large research institution
Leah McEwen, lrm1@cornell.edu

Clark Library, Cornell University, Ithaca, New York, United States

Abstract

3:30pm-3:55pm CINF 151: Safety use case for chemical safety information
Ralph Stuart, secretary@dchas.org

Dept of Env Hlth Safety, Keene State College, Keene, New Hampshire, United States

Abstract

3:55pm-4:20pm CINF 152: PubChem BioAssay: Grow with the community
Yanli Wang, ywang@ncbi.nlm.nih.gov

Building 38a, Room 5s506, Bethesda, Maryland, United States

Abstract

4:20pm-4:40pm Discussion
4:40pm-4:45pm Concluding Remarks
CINF: Chemistry, Data & the Semantic Web: An Important Triple to Advance Science 8:15am - 11:55am
Thursday, March 17
Room 25B - San Diego Convention Center
Evan Bolton, Stuart Chalk, Organizing
Evan Bolton, Stuart Chalk, Presiding
8:15am-8:20am Introductory Remarks
8:20am-8:45am CINF 153: Linking chemical and non-chemical data in structured product labeling
Yulia Borodina, yulia.borodina@fda.hhs.gov, Bill Hess, CoCo Tsai, Pete Phong, Lonnie Smith

FDA, Catonsville, Maryland, United States

Abstract

8:45am-9:10am CINF 154: Ginas: A global effort to define and index substances in medical products
Tyler Peryea1, tylerperyea@gmail.com, Lawrence Callahan2

1 Informatics, NIH NCATS, North Bethesda, Maryland, United States; 2 FDA, Silver Spring, Maryland, United States

Abstract

9:10am-9:35am CINF 155: TranSMART Foundation: An open-data and open-science platform to integrate molecular and clinical data in translational research and precision medicine
Rudolph Potenzone, rudypoten@me.com

tranSMART Foundation, Redmond, Washington, United States

Abstract

9:35am-10:00am CINF 156: Leveraging RxNorm and drug classifications for analyzing prescription datasets
Olivier Bodenreider, obodenreider@mail.nih.gov

Lister Hill National Center for Biomedical Communications, National Library of Medicine, Bethesda, Maryland, United States

Abstract

10:00am-10:15am Intermission
10:15am-10:40am CINF 157: Evolution of digital and semantic chemistry at Southampton
Jeremy Frey1, j.g.frey@soton.ac.uk, Simon Coles2, Colin Bird1

1 University of Southampton, Southampton, United Kingdom; 2 University of Southhampton, Hampshire, United Kingdom

Abstract

10:40am-11:05am CINF 158: Implementing chemistry platform for OpenPHACTS: Lessons learned
Colin Batchelor, Alexey Pshenichnov, Jon Steele, Valery Tkachenko, tkachenkov@rsc.org

Royal Society of Chemistry, Rockville, Maryland, United States

Abstract

11:05am-11:30am CINF 159: Representation of molecular structures and related computations on the semantic web: A universal data model and its ontology
Mirek Sopek2, sopek@makolab.com, Stuart Chalk1, Neil Ostlund2, Jacob Bloom2

1 Department of Chemistry, University of North Florida, Jacksonville, Florida, United States; 2 Chemical Semantics, Inc., Gainesville, Florida, United States

Abstract

11:30am-11:55am CINF 160: GlyTouCan international glycan structure repository using semantic web technologies
Issaku Yamada1, issaku@noguchi.or.jp, Kiyoko Aoki-Kinoshita2,3, Nobuyuki Aoki2, Daisuke Shinmachi2, Masaaki Matsubara1, Akihiro Fujita2, Shinichiro Tsuchiya2, Shujiro Okuda4, Noriaki Fujita3, Hisashi Narimatsu3

1 The Noguchi Institute, Tokyo, Japan; 2 Graduate School of Engineering, Soka University, Tokyo, Japan; 3 Research Center for Medical Glycoscience, AIST, Tsukuba, Japan; 4 Graduate School of Medical and Dental Sciences, Niigata University, Niigata, Japan

Abstract

CINF: General Papers 9:00am - 11:50am
Thursday, March 17
Room 24C - San Diego Convention Center
Elsa Alvaro, Erin Davis, Organizing
Elsa Alvaro, Erin Davis, Presiding
9:00am-9:05am Introductory Remarks
9:05am-9:35am CINF 161: Progress toward a conformational database for sesquiterpene reaction pathways
Jordan Zehr2, jordan.zehr001@albright.edu, Dean Tantillo1, Christian Hamann3, chamann@albright.edu

1 Dept Chemistry, UC Davis, Davis, California, United States; 2 Chemistry & Biochemistry, Albright College, Reading, Pennsylvania, United States

Abstract

9:35am-10:05am CINF 162: OMPOL: Visualization of large chemical spaces
Peter Corbett, Colin Batchelor, Alexey Pshenichnov, Valery Tkachenko, tkachenkov@rsc.org

Royal Society of Chemistry, Rockville, Maryland, United States

Abstract

10:05am-10:35am CINF 163: Comparison of machine learning algorithms for the prediction of critical values and acentric factors for pure compounds
Wendy Carande, wendy.carande@nist.gov, Andrei Kazakov, Kenneth Kroenlein

NIST, Boulder, Colorado, United States

Abstract

10:35am-10:50am Intermission
10:50am-11:20am CINF 164: Optimal superposition of arbitrarily ordered molecules using the Kuhn-Munkres algorithm
Berhane Temelso1, berhane.temelso@bucknell.edu, Joel Mabey1, Toshiro Kubota3, George Shields2

1 701 Moore Avenue, Bucknell University, Lewisburg, Pennsylvania, United States; 2 Deans Office, 113 Marts Hall, Bucknell University, Lewisburg, Pennsylvania, United States; 3 Mathematical Sciences, Susquehanna University, Selinsgrove, Pennsylvania, United States

Abstract

11:20am-11:50am CINF 165: Predicting drug-induced hepatic systems' toxicity by integrating transporter interaction profiles

Eleni Kotsampasakou, eleni.kotsampasakou@univie.ac.at, Gerhard Ecker

Department of Pharmaceutical Chemistry, University of Vienna, Vienna, Austria

Abstract

CINF: Chemistry, Data & the Semantic Web: An Important Triple to Advance Science 1:30pm - 4:20pm
Thursday, March 17
Room 25B - San Diego Convention Center
Evan Bolton, Stuart Chalk, Organizing
Evan Bolton, Stuart Chalk, Presiding
1:30pm-1:35pm Introductory Remarks
1:35pm-2:00pm CINF 166: Ontology for biomedical investigations (OBI)
Bjoern Peters, bpeters@lji.org, James Overton, Randi Vita, OBI consortium

Division of Vaccine Discovery, La Jolla Institute for Allergy & Immunology, La Jolla, California, United States

Abstract

2:00pm-2:25pm CINF 167: Protein ontology: Fostering connections in chemical biology
Darren Natale1,2, dan5@georgetown.edu

1 Georgetown University Medical Center, Washington, District of Columbia, United States; 2 PRO Consortium, Washington, District of Columbia, United States

Abstract

2:25pm-2:50pm CINF 168: Ontologies for classifying and modeling drug discovery data
Stephan Schuerer1,3, stephan.schurer@gmail.com, Asiyah Yu Lin1, Saurabh Mehta1, Hande Kücük McGinty2, Qiong Cheng3, Amar Koleti3, Nooshin Zadeh1, Dusica Vidovic1,3

1 Pharmacology, University of Miami, Miami, Florida, United States; 2 Computer Science, University of Miami, Miami, Florida, United States; 3 Center for Computational Science, University of Miami, Miami, Florida, United States

Abstract

2:50pm-3:05pm Intermission
3:05pm-3:30pm CINF 169: Immune Epitope Database (IEDB) and its use of formal ontologies
Randi Vita, rvita@liai.org, James Overton, Bjoern Peters

Division of Vaccine Discovery, La Jolla Institute for Allergy & Immunology, La Jolla, California, United States

Abstract

3:30pm-3:55pm CINF 170: PubChemRDF: Semantic annotation and search
Gang Fu1, gangfu1982@gmail.com, Evan Bolton2

1 NCBI, NIH, Rockville, Maryland, United States; 2 NCBI, NIH, Bethesda, Maryland, United States

Abstract

3:55pm-4:20pm CINF 171: Generic scientific data model and ontology for representation of chemical data
Stuart Chalk, schalk@unf.edu

Department of Chemistry, University of North Florida, Jacksonville, Florida, United States

Abstract

Cosponsored Symposia

CHED: Fall 2015 InterCollegiate Cheminformatics Course 8:30am - 11:50am
Sunday, March 13
Mission Beach A/B - Manchester Grand Hyatt San Diego
Robert Belford, Stuart Chalk, Leah McEwen, Organizing
Robert Belford
Cosponsored by: CINF and MPPG, Presiding
8:30am-8:40am Introductory Remarks
8:40am-8:55am CHED 8: Using cheminformatics to develop the next aspirin
John Langenstein, jslangenstein@mix.wvu.edu, John Penn

Chem Dept, West Virginia Univ, Morgantown, West Virginia, United States

8:55am-9:10am CHED 9: Correlation of anti-cancer drug structure to efficacy
John Turner, whinis@whinis.com, Stuart Chalk

Department of Chemistry, University of North Florida, Jacksonville, Florida, United States

9:10am-9:25am CHED 10: Performing variable substituent chemical structure searches
John House1, jxhouse@ualr.edu, Robert Belford1, Sunghwan Kim2

1 University of Arkansas at Little Rock, Little Rock, Arkansas, United States; 2 National Library of Medicine, Bethesda, Maryland, United States

9:25am-9:40am CHED 11: Advanced database search
Sarah House1, sxhouse@ualr.edu, Robert Belford2, Sunghwan Kim3

1 UALR, Little rock, Arkansas, United States; 2 Univ of Arkansas at Little Rck, Little Rock, Arkansas, United States; 3 National Library of Medicine, Bethesda, Maryland, United States

9:40am-9:50am Intermission
9:50am-10:05am CHED 12: pH and acid-base equilibria with cheminformatics
Benjamin Brown, ben.brown@centre.edu, Jennifer Muzyka

Chemistry Dept, Centre College, Danville, Kentucky, United States

10:05am-10:20am CHED 13: Aggregation of solubility data for quick access
Parijat Sharma1, parijat.sharma@centre.edu, Brandon Davis2,3, Robert Belford2, Jennifer Muzyka1, Andrew Lang4, Jordi Cuadros5

1 Chemistry Dept, Centre College, Danville, Kentucky, United States; 2 Chemistry, Univ of Arkansas at Little Rck, Little Rock, Arkansas, United States; 3 Forensic Chemistry, Arkansas State Crime Laboratory, Little Rock, Arkansas, United States; 4 Oral Roberts University, Tulsa, Oklahoma, United States; 5 IQS Universitat Raman Llull, Barcelona, Spain

10:20am-10:35am CHED 14: Cross-walking metadata from the IUPAC-NIST solubility database to a new scientific data model
Natalia Gutierrez, nataliagb23@gmail.com, Stuart Chalk

Department of Chemistry, University of North Florida, Jacksonville, Florida, United States

10:35am-10:50am CHED 15: Semantic annotation of thermochemical data from the NIST-JANAF dataset
Nilab Azim, nilabazim@gmail.com, Stuart Chalk

Department of Chemistry, University of North Florida, Jacksonville, Florida, United States

10:50am-11:00am Intermission
11:00am-11:15am CHED 16: Integration of a spectral viewer for data stored in an open source electronic laboratory notebook
Andrew Cornell2, apcornell@ualr.edu, Robert Belford1, Daniel Berleant1, Michael Bauer3, Ottis Rothenberger4, Herman Bergwerf5

1 Univ of Arkansas at Little Rck, Little Rock, Arkansas, United States; 2 Chemistry/Biology, University of Arkansas at Little Rock, Little Rock, Arkansas, United States; 3 Myelmo Institute, University of Arkansas for Medical Science, Little Rock, Arkansas, United States; 4 Illinois State University, Normal, Illinois, United States; 5 TU Delft / Erasmus University, Rotterdam, Netherlands

11:15am-11:30am CHED 17: Automated spectrum resolver with InChI enhanced lookup
Alexander Williams, alexander.williams@centre.edu, Jennifer Muzyka

Chemistry Dept, Centre College, Danville, Kentucky, United States

11:30am-11:45am CHED 18: LabPal: Chemical information for android
Daniel Graham, daniel.graham@centre.edu, Jennifer Muzyka

Chemistry Dept, Centre College, Danville, Kentucky, United States

11:45am-11:50am Concluding Remarks
COMP: From Synthesis to Design: Modeling Tools for Medicinal Chemists 8:30am - 11:50am
Sunday, March 13
Room 26A - San Diego Convention Center
Melissa Landon, Organizing
Melissa Landon
Cosponsored by: CINF and MEDI, Presiding
8:30am-8:35am Introductory Remarks
8:35am-9:05am COMP 23: Advancing compound design with structure-liability models
Shana Posy2, slposy@gmail.com, Malcolm Davis1, Brian Claus1

1 Bristol Myers Squibb, Princeton, New Jersey, United States; 2 Bristol-Myers Squibb Co, Princeton, New Jersey, United States

9:05am-9:35am COMP 24: Closing the loop between synthesis and design: Helping chemists to use all the information in compound optimization
Tamsin Mansley2, tmansley@optibrium.com, Edmund Champness1, Peter Hunt1, James Chisholm1, Chris Leeding1, Alex Elliott1, Samuel Dowling1, Fayzan Ahmed1, Matthew Segall1

1 Optibrium Ltd, Cambridge, United Kingdom; 2 Optibrium Ltd, Cambridge, Massachusetts, United States

9:35am-10:05am COMP 25: Shifting medchem tasks in 21st century drug discovery: The importance of syncing 2D and 3D
Carsten Detering, detering@biosolveit.com

BioSolveIT Inc, Bellevue, Washington, United States

10:05am-10:20am Intermission
10:20am-10:50am COMP 26: Putting modeling in the non-modelers' hands using LiveDesign

Michelle Hall, michelle.lynn.hall@gmail.com

Schrodinger, Inc, Somerville, Massachusetts, United States

10:50am-11:20am COMP 27: From structural chemistry to medicinal chemistry
Jason Cole2, cole@ccdc.cam.ac.uk, Colin Groom1, Erin Davis2

1 Cambridge Crystallographic Data Centre, Cambridge, United Kingdom; 2 Cambridge Crystallographic Data Centre, Piscataway, New Jersey, United States

11:20am-11:50am COMP 28: Structure- and knowledge-driven interactive design
Matthias Rarey, rarey@zbh.uni-hamburg.de

University of Hamburg, Hamburg, Germany

11:50am-11:50am Discussion
PROF: Ethics 101 11:00am - 11:50am
Sunday, March 13
Balboa - Marriott Marquis San Diego Marina
Karlo Lopez, Leah McEwen, Susan Schelble, Organizing
Karlo Lopez, Leah McEwen, Susan Schelble
Cosponsored by: CHED, CINF and ETHC, Presiding
11:00am-11:25am PROF 1: Ethics education resources
Susan Schelble, sschelbl@msudenver.edu

Campus Box 52, Metropolitan State University of Denver, Denver, Colorado, United States

11:25am-11:50am PROF 2: Academic research ethics in the 21st century
Karlo Lopez, klopez@csub.edu

Department of Chemistry and Biochemistry, California State University, Bakersfield, Bakersfield, California, United States

PRES: Discussions with the President's Task Force on Employment 1:30pm - 4:00pm
Sunday, March 13
Room 2 - San Diego Convention Center
Debbie Crans, Donna Nelson, Organizing
Donna Nelson, Attila Pavlath
Cosponsored by: BIOL, BMGT, CARB, CELL, CHED, CINF, COLL, COMSCI, DAC, GEOC, I&EC, IAC, INOR, MEDI, ORGN, PHYS, PMSE, POLY, PROF, SCHB and WCC, Presiding
1:30pm-1:45pm PRES 1: Purpose of Task Force and future pans
Donna Nelson1, djnelson@ou.edu, Attila Pavlath1, attila@pavlath.org

1 University of Oklahoma, Norman, Oklahoma, United States; 1 USDA Ars Western Reg Rsrch Lab, Albany, California, United States

1:45pm-2:00pm PRES 2: Evolving nature of supply and demand factors in the chemical workforce
Tiffany Hoerter1, thoerter@gmail.com, Bryan Balazs2

1 DuPont, Wilmington, Delaware, United States; 2 Lawrence Livermore National Laboratory, Livermore, California, United States

2:00pm-2:15pm PRES 3: It's not in the job title. Realities of the chemical industries: Career opportunities for undergraduate professionals
Mary Engelman2, mkengelman@eastman.com, Susan Butts1

1 The Dow Chemical Company, Retired, Midland, Michigan, United States; 2 Eastman Chemical Company, Jonesborough, Tennessee, United States

2:15pm-2:30pm PRES 4: Can professional certificates enhance your career opportunities? Case studies and lessons learned
Allison Campbell2, allison.campbell@pnnl.gov, Paul Jagodzinski1, Paul.Jagodzinski@nau.edu

1 Office of the Dean, NAU Clg of Eng Forestry Nat Sci, Flagstaff, Arizona, United States; 2 MS J4-02, Pacific Northwest National Laboratory, Richland, Washington, United States

2:30pm-2:45pm PRES 5: Do we prepare our graduates for the jobs offered by the industry?
Karl Haider1, karl.haider@bayer.com, Debbie Crans2, Debbie.Crans@ColoState.edu

1 Bldg 8, Bayer MaterialScience, Pittsburgh, Pennsylvania, United States; 2 Colorado State University, Fort Collins, Colorado, United States

2:45pm-3:00pm PRES 6: Addressing the challenges of unemployment of young graduates and mid-carrier chemical professionals
Peter Dorhout1, dorhout@ksu.edu, William Ewing2, william.ewing@bms.com

1 College of Arts Sciences, Kansas State University, Manhattan, Kansas, United States; 2 Bristol-Meyers-Squibb, Yardley, Pennsylvania, United States

3:00pm-3:15pm PRES 7: Global factors influencing employment in the U.S.
Wayne Jones2, wjones@binghamton.edu, Marinda Wu1, marindawu@gmail.com

1 Science is Fun, Orinda, California, United States; 2 Department of Chemistry, State University of New York at Binghamton, Binghamton, New York, United States

3:15pm-4:00pm Panel Discussion
PRES: My Comments to the President's Task Force on Employment 8:00pm - 10:00pm
Sunday, March 13
Hall D - San Diego Convention Center
8:00pm-10:00pm PRES 10: What are the benefits and handicaps of possible certification, licensing, and registration of chemical professionals?

Allison Campbell1, Allison.campbell@pnnl.gov, Paul Jagodzinski2, Paul.Jagodzinski@nau.edu, Donna Nelson4, djnelson@ou.edu, Attila Pavlath3, attila@pavlath.org

1 MS K8-84, Batelle Pacific NW Natl Lab, Richland, Washington, United States; 2 Office of the Dean, NAU Clg of Eng Forestry Nat Sci, Flagstaff, Arizona, United States; 3 USDA Ars Western Reg Rsrch Lab, Albany, California, United States; 4 University of Oklahoma, Norman, Oklahoma, United States

8:00pm-10:00pm PRES 11: Do we prepare our graduates for jobs offered by industry?

Debbie Crans2, Debbie.Crans@ColoState.edu, Karl Haider1, karl.haider@bayer.com, Donna Nelson3, djnelson@ou.edu, Attila Pavlath4, attilapavlath@yahoo.com

1 Bldg 8, Bayer MaterialScience, Pittsburgh, Pennsylvania, United States; 2 Colorado State University, Fort Collins, Colorado, United States; 3 University of Oklahoma, Norman, Oklahoma, United States; 4 None, None, California, United States

8:00pm-10:00pm PRES 12: What causes unemployment among young graduate and mid-career chemical professionals, and how can we help?

Peter Dorhout1, dorhout@ksu.edu, William Ewing4, william.ewing@bms.com, Donna Nelson3, djnelson@ou.edu, Attila Pavlath2, attila@pavlath.org

1 College of Arts Sciences, Kansas State University, Manhattan, Kansas, United States; 2 USDA Ars Western Reg Rsrch Lab, Albany, California, United States; 3 University of Oklahoma, Norman, Oklahoma, United States; 4 None, Yardley, Pennsylvania, United States

8:00pm-10:00pm PRES 13: What is needed to increase underrepresented groups in the workforce?

Donna Nelson2, djnelson@ou.edu, Attila Pavlath1, attila@pavlath.org

1 USDA Ars Western Reg Rsrch Lab, Albany, California, United States; 2 University of Oklahoma, Norman, Oklahoma, United States

8:00pm-10:00pm PRES 14: What global factors influence the U.S. employment situation, and how do outsourcing and immigration contribute to this situation?

Marinda Wu1, marindawu@gmail.com, Wayne Jones2, wjones@binghamton.edu, Donna Nelson4, djnelson@ou.edu, Attila Pavlath3, attila@pavlath.org

1 Science is Fun, Orinda, California, United States; 2 Department of Chemistry, State University of New York at Binghamton, Binghamton, New York, United States; 3 USDA Ars Western Reg Rsrch Lab, Albany, California, United States; 4 University of Oklahoma, Norman, Oklahoma, United States

8:00pm-10:00pm PRES 15: AGFD Division of Agricultural and Food Chemistry: Opportunities and advances in future chemistry
Michael Appell2, michael.appell@ars.usda.gov, Bosoon Park1

1 USNPRC, USDA, ARS, Athens, Georgia, United States; 2 NCAUR-MPM, USDA, ARS, Peoria, Illinois, United States

8:00pm-10:00pm PRES 16: SCHB experience helps you meet the challenges of employment in the chemical sciences sector

Jennifer Maclachlan, pidgirl@gmail.com, Anis Rahman, chair@acs-schb.org, Joseph Sabol, jsabol@chem-consult.com, Mukund Chorghade, chorghade@comcast.net

ACS Division of Small Chemical Businesses, Harrisburg, Pennsylvania, United States

8:00pm-10:00pm PRES 17: Who are COMP members and where have they gone? Demographics and national meeting attendance

Emilio Esposito, emilio.esposito@gmail.com

exeResearch LLC, East Lansing, Michigan, United States

8:00pm-10:00pm PRES 18: Women Chemists Committee (WCC) efforts to support chemists in the workforce

Kimberly Woznack1, woznack@calu.edu, Amber Charlebois5, Laura Sremaniak6, Amy Nicely7, Christine Chow4, Amy Debaillie8, Michelle Rogers8, Mary Shultz3, Lisa Kemp2

1 Box 56, California University of Pennsylvania, California, Pennsylvania, United States; 2 Mississippi Polymer Institute, Hattiesburg, Mississippi, United States; 3 Tufts Univ, Medford, Massachusetts, United States; 4 Dept of Chem Rm 479, Wayne State University, Detroit, Michigan, United States; 5 Department of Chemistry, State University of New York-Geneseo, Geneseo, New York, United States; 6 Department of Chemistry, North Carolina State University, Raleigh, North Carolina, United States; 7 Department of Natural Sciences, Parkland College, Champaign, Illinois, United States; 8 Women Chemists Committee, Washington, District of Columbia, United States

8:00pm-10:00pm PRES 19: Chemical Innovation and Entrepreneurship Council (CIEC): Working to enhance and highlight the impact of women in STEM worldwide

Janet Bryant5,6, janetlbryant@pnnl.gov, Judith Giordan6, Elizabeth Nalley1, Jennifer Maclachlan4, Lisa Kemp3, Natalie LaFranzo2

1 Physical Science Department, Cameron University, Lawton, Oklahoma, United States; 2 Horizon Discovery, Ltd., Saint Louis, Missouri, United States; 3 Mississippi Polymer Institute, Hattiesburg, Mississippi, United States; 4 PID Analyzers, LLC, Centerville, Massachusetts, United States; 5 PNNL, Richland, Washington, United States; 6 ecosVC, Amherst, Massachusetts, United States

8:00pm-10:00pm PRES 20: Help me get a job: The Portland Section's approach to helping new graduates and working chemists find employment in chemistry

James Tung1, jimtung@gmail.com, Marilyn Mackiewicz2

1 Lacamas Laboratories, Portland, Oregon, United States; 2 Chemistry, Portland State University, Beaverton, Oregon, United States

8:00pm-10:00pm PRES 21: Perspectives on the landscape of chemistry-related employment in the ACS Puget Sound Section
Craig Fryhle2, fryhle@chem.plu.edu, Gary Christian1, Gregory Milligan3, Mark Wicholas4

1 Department of Chemistry, University of Washington, Seattle, Washington, United States; 2 Department of Chemistry, Pacific Lutheran University, Tacoma, Washington, United States; 3 Department of Chemistry, Saint Martin's University, Olympia, Washington, United States; 4 Department of Chemistry, Western Washington University, Bellingham, Washington, United States

8:00pm-10:00pm PRES 22: Welcoming work environments and broadening participation for LGBTQ+ chemists
Barbara Belmont1,3, BBelmont@noglstp.org, Mary Crawford2,3

1 Chemistry & Biochemistry, California State University Dominguez Hills, Carson, California, United States; 2 Chemistry, Knox College, Galesburg, Illinois, United States; 3 NOGLSTP, Pasadena, California, United States

8:00pm-10:00pm PRES 23: Current career challenges in the chemical sciences- A younger chemist's perspective
Wasiu Lawal, wasiulawal79@yahoo.co.uk

Earth and Environmental Science, University of Texas at Arlington, Arlington, Texas, United States

8:00pm-10:00pm PRES 24: How do changes in public higher education affect career opportunities in chemistry?

Manfred Philipp, manfred.philipp@gmail.com

Chemistry and Biochemistry, Lehman College & Graduate Center, CUNY, Scarsdale, New York, United States

8:00pm-10:00pm PRES 25: Benefits of two-year institutions for employment and employers

Frankie Wood-Black, fwblack@cableone.net

Ag., Science and Engineering, Northern Oklahoma College, Ponca City, Oklahoma, United States

8:00pm-10:00pm PRES 26: Focus on career preparation within the requirements of the ACS certified bachelor’s degree in chemistry

Thomas Wenzel1, twenzel@bates.edu, Laura Kosbar2, kosbar@gmail.com

1 Bates College, Lewiston, Maine, United States; 2 IBM, Mohegan Lake, New York, United States

8:00pm-10:00pm PRES 27: Professional master program in chemistry and biochemistry technology as a tool to improve professional qualification

Denise Petri, dfsp@usp.br

University of Sao Paulo, Sao Paulo, Brazil

8:00pm-10:00pm PRES 28: Increasing unemployment among Ph.D graduates: A problem to solve or a solution to problem?

Sofya Kostina, sofyaberezin@gmail.com

not affiliated with any, Montreal, Quebec, Canada

8:00pm-10:00pm PRES 29: Finding your way in computational electronic structure

Rudolph Magyar, rjmagya@sandia.gov

Org. 1444 Multiscale Physics, Sandia National Laboratories, Albuquerque, New Mexico, United States

8:00pm-10:00pm PRES 30: Branching out from the central science

Linda Schultz1, schultz@tarleton.edu, Michele McAfee2, mmcafee@tarleton.edu

1 Tarleton State Univ, Stephenville, Texas, United States; 2 Medical Lab Science, Tarleton State University, Fort Worth, Texas, United States

8:00pm-10:00pm PRES 31: Promoting STEM disciplines in industry through hands-on applications using the biochemical excellence in science and technology (BEST) NSF grant at Milwaukee Area Technical College (MATC)

Scott Schlipp, schlipps@matc.edu

Natural Science, Milwaukee Area Technical College, Milwaukee, Wisconsin, United States

8:00pm-10:00pm PRES 32: New reality of the chemical enterprise: Traditional and non-traditional career paths
Mary Engelman1, Edward Rosenberg2, edward.rosenberg@mso.umt.edu

1 Eastman Chemical Company, Jonesborough, Tennessee, United States; 2 Univ of Montana, Missoula, Montana, United States

8:00pm-10:00pm PRES 33: Innovation ecosystems: Technology-based economic development and workforce development
Joseph Curtis, jcbioteck@yahoo.com

Cascade Biotherapeutics, Inc, Bethesda, Maryland, United States

8:00pm-10:00pm PRES 34: Demand, regulation, and experience: The hindrance factors involved in American industry employment

Julia Pischek1, jdp1107@jagmail.southalabama.edu, Matthew Reichert3, Larry Yet2

1 Chemistry, University of South Alabama, Mobile, Alabama, United States; 2 Department of Chemistry, University of South Alabama, Mobile, Alabama, United States; 3 Chemistry, University of South Alabama, Mobile, Alabama, United States

8:00pm-10:00pm PRES 35: Recognition of– and adaptation to– the changing career landscape for chemists

Matthew Windsor, mawindsor1@gmail.com

Association for Research in Vision and Ophthalmology, Rockville, Maryland, United States

8:00pm-10:00pm PRES 36: Inside track on getting a better return on your job search investment

Jess Stinson, jess@centuryassociates.com

Century Global Executive Search, LLC, Philadelphia, Pennsylvania, United States

8:00pm-10:00pm PRES 37: Restoring an Ethical Balance in Research, Training and Career for Chemists(in absentia suggestions from genericchemist2015@gmail.com on a roadmap to restoring chemistry as the central scientific occupation)
Generic Chemist, genericchemist2015@gmail.com

Hard, Knocks, Unemployed, California, United States

8:00pm-10:00pm PRES 38: Engaging the global chemistry community through partnerships and opportunity

Christopher LaPrade2, c_laprade@acs.org, Lori Brown1

1 American Chemical Society, Washington, District of Columbia, United States; 2 Office of International Activities, American Chemical Society, Washington, District of Columbia, United States

8:00pm-10:00pm PRES 39: Solving humanitarian problems leads to innovations and jobs
Satinder Ahuja, sutahuja@atmc.net

Ahuja Academy of Water Quality, Calabash, North Carolina, United States

8:00pm-10:00pm PRES 40: Global factors and trends influencing U.S. employment, outsourcing, and immigration as related to the science industry

Nestor Maceda-Johnson1, nm724@nova.edu, Nic Ledra1, ledra@nova.edu, Jennifer Corwin1, jc2687@nova.edu, Terrance McCaffrey2

1 Chemistry, Nova Southeastern University, Fort Lauderdale, Florida, United States; 2 chemistry, Nova Southeastern University, Davie, Florida, United States

8:00pm-10:00pm PRES 41: Education and employment of chemists in Germany– Activities of the Gesellschaft Deutscher Chemiker (German Chemical Society, GDCh)
Hans-Georg Weinig, h.weinig@gdch.de, Karin Schmitz

Gesellschaft Deutscher Chemiker (GDCh), Frankfurt am Main, Germany

8:00pm-10:00pm PRES 8: What factors determine the balance between supply and demand?

Donna Nelson1, djnelson@ou.edu, Attila Pavlath2, attilapavlath@yahoo.com

1 University of Oklahoma, Norman, Oklahoma, United States; 2 None, None, California, United States

8:00pm-10:00pm PRES 9: What is the employment situation for technicians?

Mary Engelman1, mkengelman@eastman.com, Susan Butts2, sbbuttsdc@gmail.com, Donna Nelson4, djnelson@ou.edu, Attila Pavlath3, attila@pavlath.org

1 Eastman Chemical Company, Jonesborough, Tennessee, United States; 2 Susan Butts Consulting, Midland, Michigan, United States; 3 USDA Ars Western Reg Rsrch Lab, Albany, California, United States; 4 University of Oklahoma, Norman, Oklahoma, United States

PRES: My Experience with & Advice for Improving Diversity in Chemistry 8:00pm - 10:00pm
Sunday, March 13
Hall D - San Diego Convention Center
8:00pm-10:00pm PRES 42: Social networking and other 21st century tools to promote the diverse job seeker in an all inclusive chemical industry

Cary Supalo, cas380@gmail.com

Independence Science, West Lafayette, Indiana, United States

8:00pm-10:00pm PRES 43: Text-to-speech enabled organic chemistry drawing tool opens new opportunities for the blind in chemistry

Cary Supalo, cas380@gmail.com

Independence Science, West Lafayette, Indiana, United States

8:00pm-10:00pm PRES 44: Minority student pipeline math science partnership: Recruiting underrepresented minorities into science fields

Dewayne Morgan, dmorgan@usmd.edu

Office of Academic Affairs, University System of Maryland, Adelphi, Maryland, United States

PRES: My Experiences in & Advice for Organic Chemistry Courses 8:00pm - 10:00pm
Sunday, March 13
Hall D - San Diego Convention Center
8:00pm-10:00pm PRES 45: A new milestone in chemical education at the secondary level

A.K. Fazlur Rahman, frahman@ossm.edu

Chemistry, School of Science and Mathematics, Oklahoma City, Oklahoma, United States

8:00pm-10:00pm PRES 46: Learner-centered approach to teaching undergraduate organic chemistry

Amy Brown, amylynn136@gmail.com

Chemistry, Neumann University, Havertown, Pennsylvania, United States

8:00pm-10:00pm PRES 47: Advancing graduate education in the chemical sciences with a modular curriculum

Ronald Halterman2, RHalterman@ou.edu, Michael Ashby1

1 Dept of Chem Biochem, Norman, Oklahoma, United States; 2 Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma, United States

8:00pm-10:00pm PRES 48: Identifying areas of need for the learning of organic chemistry in prerequisite classes

Olivia Kinney, Debbie Crans, Debbie.Crans@ColoState.edu

Colorado State University, Fort Collins, Colorado, United States

8:00pm-10:00pm PRES 49: Organic chemistry, life, the universe & everything (OCLUE)

Melanie Cooper1, mmc@msu.edu, Michael Klymkowsky2

1 Michigan State University, East Lansing, Michigan, United States; 2 MCD Biology, UC Boulder, Boulder, Colorado, United States

MPPG: Preparing for the Real World: Challenges Faced by Young Investigators 8:30am - 12:00pm
Monday, March 14
Room 4 - San Diego Convention Center
Whitney Kellett, Benjamin Levine, Kenneth Merz, Sereina Riniker, Dominika Zgid, Organizing
Sereina Riniker, Dominika Zgid
Cosponsored by: CHED, CINF, COMP, PHYS and YCC, Presiding
8:30am-8:45am MPPG 21: Choosing your research adviser wisely
T. Daniel Crawford, crawdad@vt.edu

Virginia Tech, Blacksburg, Virginia, United States

8:45am-9:00am MPPG 22: How to choose an academic advisor: Do's and don'ts
Anna Krylov, krylov@usc.edu

Univ of Southern California, Los Angeles, California, United States

9:00am-9:15am MPPG 23: Do what you like, like what you do: Navigating the academic world after college
Francesco Paesani, 30004521@acs.org

Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California, United States

9:15am-9:30am MPPG 24: Finding advisors whose research you like the best
Toru Shiozaki, shiozaki@northwestern.edu

Department of Chemistry, Northwestern University, Evanston, Illinois, United States

9:30am-10:00am Panel Discussion: 'Choosing a Graduate and Postgraduate Advisor'
10:00am-10:30am Intermission – Café con Ordenadores
10:30am-10:45am MPPG 25: Research career in industry: A glass filled with life
Christopher Bayly, bayly@eyesopen.com

OpenEye Scientific Software, Santa Fe, New Mexico, United States

10:45am-11:00am MPPG 26: Finding the perfect job: Careers for organic chemists in pharma and academia
Amy Dounay, amy.dounay@coloradocollege.edu

Chemistry and Biochemistry, Colorado College, Colorado Springs, Colorado, United States

11:00am-11:15am MPPG 27: From academia, to startup, to big pharma, and back again?
Gregory Landrum, gregory.landrum@novartis.com

NIBR, Basel, Switzerland

11:15am-11:30am MPPG 28: Down the rabbit hole: from B3LYP to x86
Jeff Hammond, jeff_hammond@acm.org

Parallel Computing Lab, Intel Corporation, Portland, Oregon, United States

11:30am-12:00pm Panel discussion: 'Choosing Between Careers in Academia vs. Industry'
PRES: Is There a Crisis in Organic Chemistry Education? 9:00am - 11:50am
Monday, March 14
Room 2 - San Diego Convention Center
Debbie Crans, Donna Nelson, Organizing
Melanie Cooper, Donna Nelson
Cosponsored by: BIOL, CELL, CHED, CINF, DAC, GEOC, I&EC, INOR, MEDI, ORGN, POLY and PROF, Presiding
9:00am-9:15am PRES 50: Introduction: Evaluating organic chemistry textbooks
Donna Nelson, djnelson@ou.edu

University of Oklahoma, Norman, Oklahoma, United States

9:15am-9:30am PRES 51: Cengage: Is the organic chemistry course changing in reaction to the new MCAT?
Maureen Rosener, maureen.rosener@cengage.com

Cengage Learning, Boston, Massachusetts, United States

9:30am-9:45am PRES 52: Elsevier: Is there a crisis in organic chemistry education?
Kathleen Birtcher, k.birtcher@elsevier.com

Science & Technology Books, Elsevier, Cambridge, Massachusetts, United States

9:45am-10:00am PRES 53: McGraw-Hill: Adapting to the modern organic chemistry student
Andrea Pellerito, andrea_pellerito@mcgraw-hill.com

McGraw-Hill, Dubuque, Iowa, United States

10:00am-10:15am PRES 54: Macmillan: How can a publisher partner with and support faculty in times of curriculum change in organic chemistry.
Lauren Schultz, lauren.schultz@macmillan.com

Life and physical sciences, Macmillan Publishers, New York, New York, United States

10:15am-10:30am PRES 55: Pearson: Future of teaching organic chemistry
Jeanne Zalesky, jeanne.zalesky@ablongman.com

Pearson Education, Newton, Massachusetts, United States

10:30am-10:45am PRES 56: Wiley: How will/does technology change the classroom
Sean Hickey, shickey@wiley.com

Chemistry, John Wiley & Sons, Hoboken, New Jersey, United States

10:45am-10:50am Remarks and Structure - Donna Nelson
10:50am-11:20am Panel Discussion
MPPG: Preparing for the Real World: Challenges Faced by Young Investigators 1:00pm - 2:30pm
Monday, March 14
Room 4 - San Diego Convention Center
Whitney Kellett, Benjamin Levine, Kenneth Merz, Sereina Riniker, Dominika Zgid, Organizing
Benjamin Levine
Cosponsored by: CHED, CINF, COMP, PHYS and YCC, Presiding
1:00pm-1:15pm MPPG 32: Doing theory with undergraduates and having a great time
Robert Cave, robert_cave@hmc.edu

Department of Chemistry, Claremont, California, United States

1:15pm-1:30pm MPPG 33: Building an undergraduate research program at a large, comprehensive university
Maria-Clelia Milletti, mmilletti@emich.edu

Chemistry, Eastern Michigan University, Detroit, Michigan, United States

1:30pm-1:45pm MPPG 34: Running a productive lab where students are transformed and you actually publish
George Shields, george.shields@bucknell.edu

Deans Office, 113 Marts Hall, Bucknell University, Lewisburg, Pennsylvania, United States

1:45pm-2:00pm MPPG 35: Building a new research program in medicinal chemistry at a small liberal arts college
Amy Dounay, amy.dounay@coloradocollege.edu

Chemistry and Biochemistry, Colorado College, Colorado Springs, Colorado, United States

2:00pm-2:30pm Panel Discussion: 'Building a Research Program at a Primarily Undergraduate Institution'
SCHB: Computers in Chemistry: Bridging the Gap between Clients & Software 1:05pm - 5:00pm
Monday, March 14
Santa Rosa - Marriott Marquis San Diego Marina
M.C. Johnson, Organizing
M.C. Johnson
Cosponsored by: CINF and ORGN, Presiding
1:05pm-1:10pm Introductory Remarks
1:10pm-1:40pm SCHB 8: Connecting the needs of the customer with what a small chemical software company has to offer
M Catherine Johnson, mcjohnson@inchemdesign.com, John Clark, Cliff Cannon

Integrated Chemistry Design, San Diego, California, United States

1:40pm-2:10pm SCHB 9: Perspectives on selling custom software development services to R&D scientists in large organizations
Eric Milgram, Eric.Milgram@pepsico.com

Applied Scientific Consulting, Sandy Hook, Connecticut, United States

2:10pm-2:40pm SCHB 10: Sometimes the mountain has to move…but you cannot let it realise it’s happening
Edmund Champness2, ed.champness@optibrium.com, Matthew Segall1

1 R&D, Optibrium Limited, Cambridgeshire, United Kingdom; 2 Optibrium Ltd, Cambridge, United Kingdom

2:40pm-3:10pm SCHB 11: Vendors are from Venus, clients are from Mars: How to build a successful partnership
Christopher Waller, chris_l_waller@hotmail.com

MRLIT, Merck and Co. (MSD), Boston, Massachusetts, United States

3:10pm-3:25pm Intermission
3:25pm-3:55pm SCHB 12: Creative market solutions from customer requests: Simple ideas can lead to big products
Tim Cheeseright1, tim@cresset-bmd.com, Robert Scoffin2

1 Cresset, Cambridgeshire, United Kingdom; 2 Cresset BMD Ltd, Cambridgeshire, United Kingdom

3:55pm-4:25pm SCHB 13: Enabling large-scale ligand discovery on the cloud
Paul Hawkins, phawkins@eyesopen.com

OpenEye Scientific Software, Santa Fe, New Mexico, United States

4:25pm-4:55pm SCHB 14: From CDD vault, CDD vision to CDD models: Software for biologists and chemists doing drug discovery
Sean Ekins, ekinssean@yahoo.com, Barry Bunin

Collaborative Drug Discovery, Inc, Burlingame, California, United States

4:55pm-5:00pm Concluding Remarks
PRES: Diversity-Quantification-Success? 1:30pm - 4:00pm
Monday, March 14
Room 2 - San Diego Convention Center
Debbie Crans, Donna Nelson, Organizing
Elizabeth Nalley
Cosponsored by: BIOL, CELL, CHED, CINF, COLL, COMSCI, DAC, GEOC, I&EC, INOR, MEDI, ORGN, PHYS, POLY, PROF and WCC, Presiding
1:30pm-1:45pm PRES 65: Introduction: Diversity strengthening STEM education
Elizabeth Nalley1, annn@cameron.edu, Donna Nelson2

1 Chemistry, Physics & Engineering, Cameron University, Lawton, Oklahoma, United States; 2 University of Oklahoma, Norman, Oklahoma, United States

1:45pm-2:00pm PRES 66: A decade of tracking demographics in the Top 50 Chemistry Departments via the Nelson Diversity Surveys
Donna Nelson, djnelson@ou.edu

University of Oklahoma, Norman, Oklahoma, United States

2:00pm-2:15pm PRES 67: Accelerating change: #DiversitySolutions on social media
Dontarie Stallings2,1, DontarieStallings@gmail.com, Rigoberto Hernandez2,1

1 Chemistry, Georgia Institute of Technology, Atlanta, Georgia, United States; 2 OXIDE, Atlanta, Georgia, United States

2:15pm-2:30pm PRES 68: Progress made in smashing the glass ceiling
Valerie Kuck, vjkuck@yahoo.com

Polymeric Materials, Bell Labs, Lucent Technologies (ret.), Poway, California, United States

2:30pm-2:45pm PRES 69: Critical mass takes courage: Diversity in the chemical sciences
Sibrina Collins, sibrina.collins@gmail.com

The Charles H. Wright Museum of African American History, Detroit, Michigan, United States

2:45pm-3:00pm PRES 70: The challenges facing women in chemistry and other scientific and engineering fields
Madeleine Jacobs, madeleine.susan.jacobs@gmail.com

Council of Scientific Society Presidents, North Potomac, Maryland, United States

3:00pm-3:15pm PRES 71: Demographics of research-active chemistry departments
Rigoberto Hernandez, hernandez@gatech.edu, Dontarie Stallings, Srikant Iyer

School of Chemistry Biochemistry, MC0400, Georgia Institute of Technology, Atlanta, Georgia, United States

3:15pm-4:00pm Panel Discussion
MPPG: Computer-Aided Drug Design 8:00am - 12:00pm
Tuesday, March 15
Room 4 - San Diego Convention Center
Rommie Amaro, M. Holloway, Johanna Jansen, Organizing
Clara Christ
Cosponsored by: BIOL, CINF, COMP, MEDI and PHYS, Presiding
8:00am-8:30am MPPG 49: Binding affinity prediction from molecular simulations– a new standard method in structure-based drug design?
Clara Christ, c.christ@gmx.de

Bayer Pharma AG, Berlin, Germany

8:30am-9:00am MPPG 50: Improving and applying alchemical binding free energy calculations
David Mobley, dmobley@gmail.com

Pharmaceutical Sciences, University of California, Irvine, Irvine, California, United States

9:00am-9:40am MPPG 51: Incorporating changes in protein-ligand hydration in free energy calculations
Jonathan Essex, jwe1@soton.ac.uk, Gregory Ross

Chemistry, University of Southampton, Southampton, United Kingdom

9:40am-10:20am MPPG 52: Real-world impact of free energy perturbation
Mark Murcko, mark_murcko@comcast.net

Disruptive Biomedical, LLC, Holliston, Massachusetts, United States

10:20am-10:40am Intermission– Café con Ordenadores
10:40am-11:20am MPPG 53: Attempts to improve free-energy simulation binding-affinity estimates by quantum-mechanical methods
Ulf Ryde, Ulf.Ryde@teokem.lu.se

Lund University, Lund, Sweden

11:20am-12:00pm MPPG 54: Improving kinase inhibitor selectivity with free energy perturbation molecular dynamics simulations
Benoit Roux2, roux@uchicago.edu, Yilin Meng1

1 Biochemistry and Molecular Biology, The University of Chicago, Chicago, Illinois, United States; 2 Biochemistry and Molecular Biology, University of Chicago, Chicago, Illinois, United States

MPPG: Computer-Aided Drug Design 8:20am - 11:50am
Tuesday, March 15
Room 5A - San Diego Convention Center
Rommie Amaro, M. Holloway, Johanna Jansen, Organizing
M. Holloway, Charles Reynolds
Cosponsored by: BIOL, CINF, COMP, MEDI and PHYS, Presiding
8:20am-8:50am MPPG 55: Computer-aided drug design: Successes and opportunities
M. Holloway2, kate_holloway@merck.com, Charles Reynolds1, creynolds@gfreebio.com

1 Gfree Bio, LLC, Lansdale, Pennsylvania, United States; 2 Structural Chemistry, Merck & Co, Lansdale, Pennsylvania, United States

8:50am-9:30am MPPG 56: Cheminformatics: Past, present, future
Frank Brown1, frank.brown@merck.com, Huijun Wang2

1 Structural Chemistry, Merck & Co., West Point, Pennsylvania, United States; 2 Structural Chemistry, Merck & Co., Kenilworth, New Jersey, United States

9:30am-10:10am MPPG 57: Docking and scoring: A perspective on exploiting protein structures for CADD
Ajay Jain, ajain@jainlab.org

Bioengineering and Therapeutic Sciences, UCSF, San Francisco, California, United States

10:10am-10:30am Intermission– Café con Ordenadores
10:30am-11:10am MPPG 58: Current issues with computer-aided lead optimization
William Jorgensen, william.jorgensen@yale.edu

Dept of Chemistry, Yale University, New Haven, Connecticut, United States

11:10am-11:50am MPPG 59: Computer-aided drug design: Looking forward
Catherine Peishoff, catherine.e.peishoff@gsk.com

Chemical Sciences, GlaxoSmithKline, Collegeville, Pennsylvania, United States

MPPG: Computer-Aided Drug Design 1:00pm - 4:40pm
Tuesday, March 15
Room 5A - San Diego Convention Center
Rommie Amaro, M. Holloway, Johanna Jansen, Organizing
Veerabahu Shanmugasundaram
Cosponsored by: BIOL, CINF, COMP, MEDI and PHYS, Presiding
1:00pm-1:40pm MPPG 71: Enthalpy good, entropy bad? What can we learn from protein-ligand binding thermodynamic signatures?
David Hepworth, david.hepworth@pfizer.com

Worldwide Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts, United States

1:40pm-2:20pm MPPG 72: Plumbing the depths of entropy and enthalpy in molecular recognition
Michael Gilson1, mgilson@ucsd.edu, Andrew Fenley1, Samuel Kantonen1, Hari Muddana2, Michael Potter3, Simon Webb4

1 School of Pharmacy and Pharmaceutical Sci., U. C. San Diego, La Jolla, California, United States; 1 School of Pharmacy and Pharmaceutical Sciences, UC San Diego, La Jolla, California, United States; 2 UCSD, La Jolla, California, United States; 3 VeraChem LLC, Germantown, Maryland, United States

2:20pm-3:00pm MPPG 73: Ins and outs of binding: Why dynamic drug-target occupancy relationships matter in the in vivo setting
Jose Duca1, jose.duca@novartis.com, Robert Pearlstein2

1 Novartis Institutes for BioMedical Research, Hopkinton, Massachusetts, United States; 2 Novartis, Cambridge, Massachusetts, United States

3:00pm-3:20pm Intermission
3:20pm-4:00pm MPPG 74: Kinetic stability of protein-ligand complexes: Applications in virtual screening
4:00pm-4:40pm MPPG 75: Water: A small but revolutionary molecule that together with GPCR X-ray structures enables new design approaches for kinetics, selectivity and potency
Jonathan Mason, jonathan.mason@heptares.com, Andrea Bortolato, Dahlia Weiss, Francesca Deflorian

Heptares Therapeutics Ltd, Welwyn Garden City, United Kingdom

MPPG: Computer-Aided Drug Design 8:00am - 11:35am
Wednesday, March 16
Room 5A - San Diego Convention Center
Rommie Amaro, M. Holloway, Johanna Jansen, Organizing
Vijay Pande
Cosponsored by: BIOL, CINF, COMP, MEDI and PHYS, Presiding
8:00am-8:40am MPPG 86: In silico fragment based drug discovery by molecular simulations
Gianni De Fabritiis, g.defabritiis@gmail.com

UPF, Barcelona, Spain

8:40am-9:20am MPPG 87: Redesigning drug design
John Chodera, john.chodera@choderalab.org

Computational Biology Program, Memorial Sloan Kettering Cancer Center, New York, New York, United States

9:20am-10:00am MPPG 88: Can molecular dynamics simulations cure what ails ya?
David Shaw1,2, david@DEShawResearch.com

1 D. E. Shaw Research, New York, New York, United States; 2 Department of Biochemistry and Molecular Biophysics, Columbia University, New York, New York, United States

10:00am-10:15am Intermission– Café con Ordenadores
10:15am-10:55am MPPG 89: Future of molecular dynamics simulation
Vijay Pande, pande@stanford.edu

Stanford University, Stanford, California, United States

10:55am-11:35am MPPG 90: Allostery through the computational microscope: Conformational selection in a canonical signaling domain
Rommie Amaro2, ramaro@ucsd.edu, Robert Malmstrom3, Alexandr Kornev4, Susan Taylor1

1 Leichtag 412 MC 0654, Univ of California, La Jolla, California, United States; 2 Chemistry and Biochemistry, University of California, San Diego, San Clemente, California, United States; 3 Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California, United States; 4 UC San Diego, La Jolla, California, United States

ANYL: Big Data & Small Data 8:10am - 11:50am
Wednesday, March 16
East Coast - Wyndham San Diego Bayside
Barry Lavine, Organizing
Barry Lavine
Cosponsored by: CINF and MPPG, Presiding
8:10am-8:15am Introductory Remarks
8:15am-8:40am ANYL 281: Classification and geospatial estimation of titanium dioxide polymorphs using multivariate exploratory methods
Joseph Smith1, Frank Smith2, Billy Glass2, Karl Booksh1, kbooksh@udel.edu

1 Chemistry and Biochemistry, The University of Delaware, Newark, Delaware, United States; 2 Geological Sciences, The University of Delaware, Newark, Delaware, United States

8:40am-9:05am ANYL 282: Infrared imaging and multivariate curve resolution for the forensic examination of automotive paint chips
Barry Lavine1, Matthew Allen1, matthew.d.allen@okstate.edu, Nuwan Perera2, Koichi Nishikida3

1 Oklahoma State University, Stillwater, Oklahoma, United States; 2 Chemistry, Oklahoma State University, Stillwater, Oklahoma, United States; 3 2Materials Science Center, College of Engineering, University of Wisconsin, Madison, Wisconsin, United States

9:05am-9:30am ANYL 283: Quality assessments for organically-complex botanical extracts
Brian Rohrback2, brian_rohrback@infometrix.com, Scott Ramos1, Peter Gibson3

1 Infometrix Inc, Bothell, Washington, United States; 2 Infometrix, Inc., Bothell, Washington, United States; 3 GW Pharmaceuticals, Sittingbourne, Kent, United Kingdom

9:30am-10:10am ANYL 284: Pattern recognition assisted infrared library searching of automotive paints for forensic analysis
Barry Lavine1, bklab@chem.okstate.edu, Matthew Allen2, Collin White1, Ayuba Fasasi3

1 Oklahoma State University, Stillwater, Oklahoma, United States; 2 Chemistry, Oklahoma State University, Stillwater, Oklahoma, United States

10:10am-10:30am Intermission
10:30am-10:55am ANYL 285: Withdrawn
10:55am-11:20am ANYL 286: Withdrawn
11:20am-11:45am ANYL 287: Data processing challenges in single neuron whole genome sequencing
Suzanne Rohrback1, suzanne.rohrback@gmail.com, Jerold Chun2

1 Biomedical Sciences, UC San Diego, San Diego, California, United States; 2 Molecular Neuroscience, The Scripps Research Institute, San Diego, California, United States

11:45am-11:50am Concluding Remarks
ANYL: Chemical Imaging: Applications, Advances & Challenges 8:10am - 11:50am
Wednesday, March 16
Bay Room - Wyndham San Diego Bayside
Raychelle Burks, Jeffrey Terry, Organizing
Jeffrey Terry
Cosponsored by: CINF and MPPG, Presiding
8:10am-8:50am ANYL 298: Nanoscience approaches to heterogeneity in biological systems
Paul Weiss, psw@cnsi.ucla.edu

MC 722710, California NanoSystems Inst. UCLA, Los Angeles, California, United States

8:50am-9:10am ANYL 299: Rapid-target bio-imaging of tumors through specific biosynthesis of fluorescent probes
Jing Ye, jing832808@163.com, Jianling Wang, Shengping Gao, Xuemei Wang

School of Biological Science and Medical Engineering, Southeast University, Nanjing, China

9:10am-9:30am Intermission
9:30am-9:50am ANYL 300: High-throughput screening method for creating and assessing ionic liquid/porous silicon microarrays
Shruti Trivedi, shrutitrivedi.bhu@gmail.com, Frank Bright

Chemistry, SUNY-Buffalo, Buffalo, New York, United States

9:50am-10:10am ANYL 301: Micro-Raman analysis of crayfish exoskeleton mineralization using a newly released spectroscopic imaging software
Seth Brittle2, brittle.3@wright.edu, Daniel Foose2, Kevin O'Neil1, Zofia Gagnon4, Ioana Pavel Sizemore3

2 Chemistry, Wright State University, Dayton, Ohio, United States; 4 Environmental Science and Policy, Marist College, Poughkeepsie, New York, United States

10:10am-10:30am ANYL 302: Raman microspectroscopic mapping with multivariate curve resolution-alternating least squares (MCR-ALS) applied to a high-pressure polymorph of titanium dioxide, TiO2-II
Joseph Smith1, joesmith@udel.edu, Frank Smith2, Billy Glass2, Karl Booksh1

1 Chemistry and Biochemistry, The University of Delaware, Newark, Delaware, United States; 2 Geological Sciences, The University of Delaware, Newark, Delaware, United States

10:30am-10:50am Intermission
10:50am-11:30am ANYL 303: Multidimensional imaging and computational approaches to understanding tissue morphogenesis
Kristen Kwan1, kmkwan@genetics.utah.edu, Yong Wan2, Charles Hansen2, Hannah Gordon1, Sydney Stringham1, Brooke Froelich1

1 Human Genetics, University of Utah, Salt Lake City, Utah, United States; 2 Computer Science, University of Utah, Salt Lake City, Utah, United States

11:30am-11:50am ANYL 304: Nanospectral imaging and nanospectroscopy via photo-induced force
Derek Nowak, derek.b.nowak@gmail.com, William Morrison, Sung Park

Molecular Vista, San Jose, California, United States

CHAS: Chemical, Sample & Asset Management Tools 9:00am - 12:05pm
Wednesday, March 16
Marina Room - Hilton Gaslamp San Diego
Leah McEwen, Joseph Pickel, Ralph Stuart, Organizing
Leah McEwen, Joseph Pickel, Ralph Stuart
Cosponsored by: CCS and CINF, Presiding
9:00am-9:10am Introductory Remarks
9:10am-9:35am CHAS 30: Chemical inventories: What are they good for?
Ralph Stuart, secretary@dchas.org

Dept of Env Hlth Safety, Keene State College, Keene, New Hampshire, United States

9:35am-10:00am CHAS 31: How UNHCEMS® has evolved from a chemical inventory tracking system to an environmental management tool
Karrie Myer, Karrie.Myer@unh.edu, Phillip Collins, Philip.Collins@unh.edu, Andy Glode, andy.glode@unh.edu

University of New Hampsire, Durham, New Hampshire, United States

10:00am-10:25am CHAS 32: Use of RFID and scanning technologies for managing large chemical Inventories
Joseph Pickel, pickeljm@ornl.gov

Oak Ridge National Laboratory, Knoxville, Tennessee, United States

10:25am-10:50am Intermission
10:50am-11:15am CHAS 33: Developing a cloud based chemical inventory application for the University of California system (UC Chemicals)
Haim Weizman, hweizman@ucsd.edu

Dept Chem Biochem, Univ of California San Diego, La Jolla, California, United States

11:15am-11:40am CHAS 34: Using a chemical inventory system to optimize safe laboratory research
Grace Baysinger2, graceb@stanford.edu, R. Kevin Creed3, Lawrence Gibbs1

1 Stanford Univ, Palo Alto, California, United States; 2 Swain Chem & Chem Eng Library, Stanford University Libraries, San Jose, California, United States; 3 Stanford University, Stanford, California, United States

11:40am-12:05pm CHAS 35: Chemical stockroom management: Lessons learned ten years in
Samuella Sigmann, sigmannsb@appstate.edu

Chemistry, Appalachian State University, Boone, North Carolina, United States

ANYL: Chemical Imaging: Applications, Advances & Challenges 1:00pm - 5:00pm
Wednesday, March 16
Bay Room - Wyndham San Diego Bayside
Raychelle Burks, Jeffrey Terry, Organizing
Raychelle Burks
Cosponsored by: CINF and MPPG, Presiding
1:00pm-1:40pm ANYL 323: Emergent structure and dynamics of patchy coarse-grained nanoparticles
Rigoberto Hernandez, hernandez@gatech.edu

School of Chemistry Biochemistry, MC0400, Georgia Institute of Technology, Atlanta, Georgia, United States

1:40pm-2:00pm ANYL 324: Highly sensitive detection and bio-imaging of cancers based on new supramolecular probes and multifunctional nano-interface
Xuemei Wang, xuewang@seu.edu.cn

Southeast University, Nanjing, China

2:00pm-2:20pm ANYL 325: Investigation of surface morphology and conductance of multi-acid side chain membranes by atomic force microscopy
Austin Barnes, abarnes@chem.ucsb.edu, Nicholas Economou, Steven Buratto

Chemistry, University of California, Santa Barbara, Santa Barbara, California, United States

2:20pm-2:40pm Intermission
2:40pm-3:00pm ANYL 326: Withdrawn
3:00pm-3:20pm ANYL 327: Plasmonic nanofocusing NSOM-Raman tip for high resolution chemical imaging
Ruoxue Yan, rxyan@engr.ucr.edu

Department of Chemical and Environmental Engineering, UC Riverside, Riverside, California, United States

3:20pm-3:40pm ANYL 328: Tip enhanced Raman scattering: New nanoscale chemical imaging method
Andrey Krayev1, akrayev@aist-nt.com, Marc Chaigneau2

1 AIST-NT Inc, Novato, California, United States; 2 Horiba Scientific, Palaiseau, France

3:40pm-4:00pm Intermission
4:00pm-4:20pm ANYL 329: Evaluating small molecule histone inhibitors with high resolution mass spectrometry and 3D cell cultures
Amanda Hummon1, ahummon@nd.edu, Benjamin Garcia3, Simone Sidoli3, Monica Schroll1, Xin Liu2, Peter Feist1

1 Univ of Notre Dame, Notre Dame, Indiana, United States; 2 University of Notre Dame, Notre Dame, Indiana, United States; 3 Biochemistry and Biophysics, University of Pennsylvania, Philadelphia, Pennsylvania, United States

4:20pm-4:40pm ANYL 330: Human islet amyloid polypeptide N-terminus fragment self-assembly: Effect of conserved disulfide bond on aggregation propensity
Maxwell Giammona4, mgiammona@chem.ucsb.edu, Alexandre Ilitchev4, Thanh Do6, Joan Shea2, Daniel Raleigh1, Michael Bowers3, Steven Buratto5

1 SUNY Stony Brook, Stony Brook, New York, United States; 2 U of Cal Santa Barbara, Santa Barbara, California, United States; 3 Univ of Californ Santa Barbara, Santa Barbara, California, United States; 4 Chemistry and Biochemistry, University of California Santa Barbara, Pleasanton, California, United States; 6 Chemistry and Biochemistry, University of California Santa Barbara, Santa Barbara, California, United States

4:40pm-5:00pm ANYL 331: Nanoscale chemical mapping of polymer matrix composites
Dhriti Nepal, dhriti.nepal@gmail.com

Materials and Manufacturing Directorate, Air Force Research Lab, Wright Patterson AFB, Ohio, United States

MPPG: Computer-Aided Drug Design 1:00pm - 4:45pm
Wednesday, March 16
Room 5A - San Diego Convention Center
Rommie Amaro, M. Holloway, Johanna Jansen, Organizing
Darrin York
Cosponsored by: BIOL, CINF, COMP, MEDI and PHYS, Presiding
1:00pm-1:40pm MPPG 101: Structure guided design of nucleic acid modifications for antisense drug discovery
Punit Seth, pseth100@yahoo.com

Medicinal Chemistry, Isis Pharmaceuticals, Carlsbad, California, United States

1:40pm-2:20pm MPPG 102: High-throughput platform assay technology for the discovery of pre-microRNA-selective small molecule probes
Amanda Garner, algarner@umich.edu

Medicinal Chemistry, University of Michigan, Ann Arbor, Michigan, United States

2:20pm-3:00pm MPPG 103: Exploiting the ribosome and RNA: Small-molecule interactions for a pipeline of new antibiotics
Erin Duffy, eduffy@rib-x.com

Melinta Therapeutics, Inc, New Haven, Connecticut, United States

3:00pm-3:15pm Intermission
3:15pm-4:00pm MPPG 104: DNA and RNA in multi-target drug design for the microsatellite disease myotonic dystrophy
Steven Zimmerman, sczimmer@illinois.edu, Long Luu, Lien Nguyen, Julio Serrano, Juyeon Lee

Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois, United States

4:00pm-4:45pm MPPG 105: Light at the end of the tunnel in modeling RNA structure, dynamics and interactions
Thomas Cheatham, tec3@utah.edu

Dept of Med Chem Skaggs 307, University of Utah, Salt Lake City, Utah, United States

ANYL: Big Data & Small Data 1:10pm - 4:30pm
Wednesday, March 16
East Coast - Wyndham San Diego Bayside
Barry Lavine, Organizing
Barry Lavine
Cosponsored by: CINF and MPPG, Presiding
1:10pm-1:15pm Introductory Remarks
1:15pm-1:40pm ANYL 305: Ranking multivariate calibration models formed from multiple tuning parameters: Model penalties
John Kalivas, kalijohn@isu.edu, Alister Tencate

Idaho State Univ, Pocatello, Idaho, United States

1:40pm-2:05pm ANYL 306: Adaptive regression via subspace elimination: A novel algorithm for predicting in the presence of uncalibrated interferents
Joshua Ottaway2, Jottaway@udel.edu, Karl Booksh1

1 University of Delaware, Newark, Delaware, United States; 2 Chemistry and Biochemistry, University of Delaware, Newark, Delaware, United States

2:05pm-2:30pm ANYL 307: Compensating for the effects of unusual samples and variables in data for multivariate calibrations
Steven Brown, sub@udel.edu, Cannon Giglio

Chemistry and Biochemistry, University of Delaware, Newark, Delaware, United States

2:30pm-2:50pm Intermission
2:50pm-3:15pm ANYL 308: Development of a predictive screening method for selection of two-dimensional liquid chromatography column pair combinations
Rebecca Lindsey1, r.lindsey78@gmail.com, Dwight Stoll2, Peter Carr3, Joern Siepmann1,4

1 Chemistry and the Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, United States; 2 Chemistry, Gustavus Adolphus College, Saint Peter, Minnesota, United States; 3 Chemistry, University of Minnesota, Minneapolis, Minnesota, United States; 4 Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota, United States

3:15pm-3:40pm ANYL 309: Discovery-based analysis of GC x GC - TOFMS data using tile-based Fisher ratio software and combinatorial threshold determination
Robert Synovec, synovec@chem.washington.edu, Brendon Parsons, Nathanial Watson, Brooke Reaser, Christopher Freye, David Pinkerton

Department of Chemistry, University of Washington, Seattle, Washington, United States

3:40pm-4:05pm ANYL 310: Using multidimensional data to simplify the analysis of individual lipoprotein and cholesterol distributions
Michael Eagleburger, Jason Cooley, Renee Jiji, jijir@missouri.edu

Chemistry, University of Missouri, Columbia, Missouri, United States

4:05pm-4:30pm ANYL 311: Surface-enhanced Raman spectroscopy study of the interaction between colloidal silver nanoparticles and Dengue virus virions: Unsupervised automated peak detection and quantification using a newly released spectroscopic imaging software
Daniel Foose1, dpfoose@gmail.com, Sesha Paluri1, Kelley Williams3, Kevin Dorney1, Catherine Anders1, Nancy Bigely2, Ioana Pavel Sizemore1

1 Chemistry, Wright State University, Dayton, Ohio, United States; 2 Neuroscience, Cell Biology and Physiology, Wright State University, Dayton, Ohio, United States; 3 Pharmacology & Toxicology, Wright State University, Dayton, Ohio, United States

CHAS: Chemical, Sample & Asset Management Tools 1:30pm - 4:35pm
Wednesday, March 16
Marina Room - Hilton Gaslamp San Diego
Leah McEwen, Joseph Pickel, Ralph Stuart, Organizing
Leah McEwen, Joseph Pickel, Ralph Stuart
Cosponsored by: CCS and CINF, Presiding
1:30pm-1:40pm Introductory Remarks
1:40pm-2:05pm CHAS 36: UC safety: An integrated approach to your chemical management needs
Safa Hussain1, smhussain@ucdavis.edu, Ken Smith2, ken.smith@ucop.edu

1 UC Risk and Safety Solutions, University of California, Davis, California, United States; 2 EH&S, University of California, Carlsbad, California, United States

2:05pm-2:30pm CHAS 37: Targeted safety assessments through technology
James Crandall, james_crandall@hotmail.com

Environmental Health and Safety, Weill Cornell Medicine, New York, New York, United States

2:30pm-2:55pm CHAS 38: Withdrawn
2:55pm-3:20pm Intermission
3:20pm-3:45pm CHAS 39: PubChem’s laboratory chemical safety summary (LCSS)
Sunghwan Kim1, kimsungh@ncbi.nlm.nih.gov, Jian Zhang1, Asta Gindulyte1, Paul Thiessen1, Leah McEwen2, Ralph Stuart3, Evan Bolton1, Steve Bryant1

1 National Library of Medicine, National Institutes of Health, Rockville, Maryland, United States; 2 Clark Physical Sciences Library, Cornell University, Ithaca, New York, United States; 3 Keene State College, Keene, New Hampshire, United States

3:45pm-4:10pm CHAS 40: Socio-legal issues in the application of semantic web technology to chemical safety
Jeremy Frey, j.g.frey@soton.ac.uk, Mark Borkum

University of Southampton, Southampton, United Kingdom

4:10pm-4:35pm CHAS 41: Pre-competitive collaboration to advance laboratory safety
Carmen Nitsche, cnitsche@swbell.net

Pistoia Alliance, San Antonio, Texas, United States

MPPG: Computer-Aided Drug Design 8:00am - 12:00pm
Thursday, March 17
Room 5A - San Diego Convention Center
Rommie Amaro, M. Holloway, Johanna Jansen, Organizing
Jose Duca
Cosponsored by: BIOL, CINF, COMP, MEDI and PHYS, Presiding
8:00am-8:40am MPPG 116: Withdrawn
8:40am-9:10am MPPG 117: Structure-based design of inhibitors of the riboflavin pathway targeting the bacterial FMN riboswitch
Thierry Fischmann, thierry.fischmann@merck.com

Merck Research Laboratories, Kenilworth, New Jersey, United States

9:10am-9:40am MPPG 118: Boosting antibody developability through computational protein design
Qing Chai, qingchai@lilly.com

Eli Lilly, San Diego, California, United States

9:40am-9:50am Intermission– Café con Ordenadores
9:50am-10:30am MPPG 119: Peptide drug hunter: Exploring intracellular target space and druggability
Tomi Sawyer, tomi.sawyer@merck.com

Merck Research Laboratories, Boston, Massachusetts, United States

10:30am-11:00am MPPG 120: Enhanced sampling methods in drug design
Adrian Roitberg, roitberg@ufl.edu

Chemistry, University of Florida, Gainesville, Florida, United States

11:00am-11:30am MPPG 121: Withdrawn
11:30am-12:00pm MPPG 122: Unnatural DNA aptamers and the potential to generate unique macromolecular targeting modalities
Glen Spraggon1, gspraggon@yahoo.com, Lori Jennings2, Darbi Witmer1, Andreas Kreusch1, Badry Bursulaya1, Jennifer Shaffer1, David Jones1, Susanne Swalley2, Scott Clarkson2, Mark Knuth1, Scott Lesley1

1 Protein Science and Biotherapeutics, GNF, La Jolla, California, United States; 2 Developmental and Molecular Pathways, Novartis Institute for Biomedical Research, Cambridge, Massachusetts, United States

ANYL: Chemical Imaging: Applications, Advances & Challenges 8:30am - 11:50am
Thursday, March 17
West Coast - Wyndham San Diego Bayside
Raychelle Burks, Jeffrey Terry, Organizing
Raychelle Burks
Cosponsored by: CINF and MPPG, Presiding
8:30am-9:10am ANYL 340: Imaging the mobility of Ag films encapsulated in 3C-SiC as a function of annealing temperature
Daniel Velazquez, dvelazqu@hawk.iit.edu

Department of Physics, Illinois Institute of Technology, Chicago, Illinois, United States

9:10am-9:30am ANYL 341: Open plans of a low cost fluorescence and imaging ellipsometry microscope
Victoria Nguyen1, victoria.nguyen300@gmail.com, John Rizzo2, Jacquelyn Zehner3, Walter Cook4, Babak Sanii5

1 Keck Science Department, Scripps College, Claremont, California, United States; 2 Keck Science Department, Claremont McKenna College, Claremont, California, United States; 4 Keck Science Department, Claremont, California, United States; 5 Keck Science Department, Chemistry, Claremont McKenna, Pitzer, and Scripps Colleges, Claremont, California, United States

9:30am-9:50am ANYL 342: In-cell fluorogenic tag-probe system for protein localization and dynamics imaging
Wataru Nomura, nomura.mr@tmd.ac.jp, Nami Ohashi, Hirokazu Tamamura

Institute of Biomaterials Bioengineering, Tokyo Medical Dental University, Tokyo, Japan

9:50am-10:10am Intermission
10:10am-10:50am ANYL 343: 3D imaging of cells with soft x-rays
Carolyn Larabell1,2, carolyn.larabell@ucsf.edu, Gerry McDermott1,2, Mark LeGros1,2

1 Department of Anatomy, University of California San Francisco, San Francisco, California, United States; 2 Molecular Biophysics & Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, California, United States

10:50am-11:10am ANYL 344: PCA-based method for identifying spectra of different wood cell wall layers in Raman imaging data set and its applications
Xun Zhang1,2, zhangxunyy@bjfu.edu.cn, Feng Xu1,2

1 College of Material Science and Technology, Beijing Forestry University, Beijing, China; 2 Beijing Key Laboratory of Lignocellulosic Chemistry, Beijing Forestry University, Beijing, China

11:10am-11:30am ANYL 345: Early brain tumor detection by chemical imaging of deoxyhemoglobin
Chencai Wang, wangchencai@gmail.com, Chao-Hsiung Hsu, Zhao Li, Yung-Ya Lin

Chemistry and Biochemistry, UCLA, Los Angeles, California, United States

11:30am-11:50am ANYL 346: Deep and high-resolution three-dimensional tracking of single particles using nonlinear and multiplexed illumination
Evan Perillo, Yen-Liang Liu, Cong Liu, Andrew Dunn, Tim Yeh, tim.yeh@austin.utexas.edu

Biomedical Engineering Department, University of Texas at Austin, Austin, Texas, United States

MPPG: Big Data Science 8:30am - 12:00pm
Thursday, March 17
Room 3 - San Diego Convention Center
Victoria Feher, John Irwin, Brian Shoichet, Alexander Tropsha, Organizing
Victoria Feher, John Irwin
Cosponsored by: BIOL, CINF, COMP, MEDI and PHYS, Presiding
8:30am-9:00am MPPG 106: Mining the chemical universe database GDB-17 for drug discovery
Jean-Louis Reymond, jean-louis.reymond@ioc.unibe.ch

Chem Dept Univ of Bern, Bern, Switzerland

9:00am-9:30am MPPG 107: Enamine REAL DataBase – an instrumental and practical vehicle for charting new regions of the relevant drug discovery chemical space
Yurii Moroz2, mys@univ.kiev.ua, Alexander Chuprina1, Dmytro Mykytenko1

1 Enamine Ltd., Kyiv, Ukraine; 2 National T. Shevchenko University of Kiev, Kiev, Ukraine

9:30am-10:00am MPPG 108: Ligand discovery using big data with ZINC
John Irwin, jji@cgl.ucsf.edu

Pharmaceutical Chemistry, University of California San Francisco, San Rafael, California, United States

10:00am-10:30am Intermission– Café con Ordenadores
10:30am-11:00am MPPG 109: How to use 797,834 small molecule crystal structures
Erin Davis2, erinsdavis@gmail.com, Colin Groom1, Suzanna Ward1, Ian Bruno1, Amy Sarjeant2

1 Cambridge Crystallographic Data Centre, Cambridge, United Kingdom; 2 Cambridge Crystallographic Data Centre, Piscataway, New Jersey, United States

11:00am-11:30am MPPG 110: Small-molecule ligand/drug representation and validation in the Protein Data Bank
Stephen Burley1,2, sburley@proteomics.rutgers.edu

1 RCSB Protein Data Bank, Rutgers University, New Brunswick, New Jersey, United States; 2 San Diego Supercomputer Center, University of California-San Diego, San Diego, California, United States

11:30am-12:00pm MPPG 111: Drug design data resource: Leveraging blinded datasets for improved docking methodologies and workflows
Victoria Feher2,3, vickiafeher@yahoo.com, Rommie Amaro2,3, Michael Gilson1,3

1 School of Pharmacy and Pharmaceutical Sci., U. C. San Diego, La Jolla, California, United States; 2 Department of Chemistry and Biochemistry, UCSan Diego, La Jolla, California, United States; 3 Drug Design Data Resource, UC San Diego, La Jolla, California, United States

MPPG: Big Data Science 1:30pm - 4:30pm
Thursday, March 17
Room 3 - San Diego Convention Center
Victoria Feher, John Irwin, Brian Shoichet, Alexander Tropsha, Organizing
Victoria Feher, John Irwin
Cosponsored by: BIOL, CINF, COMP, MEDI and PHYS, Presiding
1:30pm-4:30pm MPPG 123: Withdrawn
1:30pm-2:00pm MPPG 124: Influence of data curation on QSAR Modeling– examining issues of quality versus quantity of data
Kamel Mansouri3, Christopher Grulke2, Ann Richard1, richard.ann@epa.gov, Antony Williams1

2 Zachary Piper Solutions, New Hill, North Carolina, United States; 3 National Center for Computational Toxicology, US EPA, Research Triangle Park, North Carolina, United States

2:00pm-2:30pm MPPG 125: What do open databases have to offer drug discovery?
Anne Hersey, ahersey@ebi.ac.uk

European Bioinformatics Institute (EMBL-EBI), Cambridge, United Kingdom

2:30pm-3:00pm MPPG 126: Using machine learning models based on phenotypic data to discover new molecules for neglected diseases
Sean Ekins2,1, ekinssean@yahoo.com

1 Collaborations Pharmaceuticals, Fuquay Varina, North Carolina, United States; 2 Collaborative Drug Discovery, Inc, Burlingame, California, United States

3:00pm-3:30pm Intermission
3:30pm-4:00pm MPPG 127: Extracting actionable knowledge from large scale in vitro pharmacology data
Edward Griffen1, ed.griffen@medchemica.com, Andrew Leach1,2, Alexander Dossetter1, Lauren Reid1

1 Medchemica Ltd, Macclesfield, United Kingdom; 2 Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, Merseyside, United Kingdom

4:00pm-4:30pm MPPG 128: PubChem - A chemical information hub
Jian Zhang3, jiazhang@ncbi.nlm.nih.gov, Paul Thiessen3, Asta Gindulyte2, Evan Bolton1, Steve Bryant3

1 NCBI / NLM / NIH, Warrenton, Virginia, United States; 2 NCBI/CBB, NIH, Bethesda, Maryland, United States; 3 NCBI/NLM, National Institutes of Health, Bethesda, Maryland, United States