Technical Program Listing

ACS Chemical Information Division (CINF)
252th ACS National Meeting, Fall 2016
Philadelphia, PA (August 21-25, 2016)

CINF Symposia

Elsa Alvaro, Program Chair

[Created Fri Jul 29 2016, Subject to Change; Check ACS Online Program for Latest Changes]

CINF: Effectively Harnessing the World's Literature to Inform Rational Compound Design 8:25am - 11:45am
Sunday, August 21
Room 112A - Pennsylvania Convention Center
Daniel Ortwine, Organizing
Daniel Ortwine, Presiding
Cosponsored by MEDI
Financially supported by: Genentech
8:25am-8:30am Introductory Remarks
8:30am-9:05am CINF 1: PubChem’s literature and patent information for drug discovery
Sunghwan Kim, kimsungh@ncbi.nlm.nih.gov, Paul Thiessen, Tiejun Cheng, Bo Yu, Benjamin Shoemaker, Jiyao Wang, Evan Bolton, Yanli Wang, Steve Bryant

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

Abstract

9:05am-9:40am CINF 2: Harnessing the world’s literature to provide a crystallographic perspective on compound design: federated pharmacophore searching as example
Erin Davis, Ian Bruno, Paul Sanschagrin, sanschagrin@ccdc.cam.ac.uk

Cambridge Crystallographic Data Centre, Piscataway, New Jersey, United States

Abstract

9:40am-10:15am CINF 3: GOSTAR and ChEMBL comparison – commercial vs. open chemogenomics databases

Johannes Voigt, johannes.voigt@gilead.com, Uli Schmitz

Gilead Sciences, Foster City, California, United States

Abstract

10:15am-10:30am Intermission
10:30am-11:05am CINF 4: Exploring available compound data with the open PHACTS discovery platform and KNIME

Daniela Digles, daniela.digles@univie.ac.at, Gerhard Ecker

University of Vienna, Vienna, Austria

Abstract

11:05am-11:40am CINF 5: NDEx, the Network Data Exchange: a resource for biological networks with application in informed compound design
Dexter Pratt, depratt@ucsd.edu

School of Medicine, UCSD, La Jolla, California, United States

Abstract

11:40am-11:45am Concluding Remarks
CINF: Bringing Cheminformatics into the College Chemistry Classroom 8:15am - 12:05pm
Sunday, August 21
Room 112B - Pennsylvania Convention Center
Robert Belford, Sunghwan Kim, Organizing
Robert Belford, Sunghwan Kim, Presiding
Cosponsored by CHED
8:15am-8:20am Introductory Remarks
8:20am-8:40am CINF 6: Learning to find the right information: A survey of chemistry information literacy in the undergraduate classroom
Thibault Geoui, t.geoui@elsevier.com

Marketing, Elsevier, Frankfurt, Hesse, Germany

Abstract

8:40am-9:00am CINF 7: Co-developing chemical information management and laboratory safety skills
Ralph Stuart2, secretary@dchas.org, Leah McEwen1

1 Clark Library, Cornell University, Ithaca, New York, United States; 2 Dept of Env Hlth Safety, Keene State College, Keene, New Hampshire, United States

Abstract

9:00am-9:20am CINF 8: Introducing SIVVU, a web-based program for modeling spectrophotometric titration data

Douglas Vander Griend, dav4@calvin.edu

Chemistry & Biochemistry, Calvin College, Grand Rapids, Michigan, United States

Abstract

9:20am-9:30am Intermission
9:30am-9:50am CINF 9: Integration of cheminformatics material into the STEMWiki hyperlibrary

Robert Belford3, rebelford@ualr.edu, Delmar Larsen2, Andrew Cornell1

1 Department of Chemistry, University of Arkansas at Little Rock, Little Rock, Arkansas, United States; 2 Department of Chemistry, Univ California Davis, Davis, California, United States; 3 Department of Chemistry, Univ of Arkansas at Little Rck, Little Rock, Arkansas, United States

Abstract

9:50am-10:10am CINF 10: Holistic approach to cheminformatics in a liberal arts environment

Philip Adler, padler1@haverford.edu

Chemistry, Haverford College, Haverford, Pennsylvania, United States

Abstract

10:10am-10:30am CINF 11: Cheminformatics education and research at home: the best way to teach graduate chemistry in the professional community
Hao Zhu, hao.zhu99@rutgers.edu

Chemistry Department, Rutgers Univesity, Camden, New Jersey, United States

Abstract

10:30am-10:40am Intermission
10:40am-11:00am CINF 12: Fall 2015 cheminformatics OLCC project based learning: Validation of Wikipedia Chembox hazard information
Robert Belford, Brian Murphy, my59vw@gmail.com

Univ of Arkansas at Little Rck, Little Rock, Arkansas, United States

Abstract

11:00am-11:20am CINF 13: Cheminformatics in the chemistry classroom
Denis Fourches, dfourch@ncsu.edu

Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, North Carolina, United States

Abstract

11:20am-11:40am CINF 14: Withdrawn
11:40am-12:00pm CINF 15: Modern cheminformatics tools in the teaching laboratory: A practical exercise simulating a drug discovery project

Chase Smith2, chase.smith@mcphs.edu, Tamsin Mansley1, tamsin.mansley@optibrium.com

1 Optibrium Ltd, Cambridge, Massachusetts, United States; 2 MCPHS University, Worcester, Massachusetts, United States

Abstract

12:00pm-12:05pm Concluding Remarks
CINF: Effectively Harnessing the World's Literature to Inform Rational Compound Design 1:25pm - 4:45pm
Sunday, August 21
Room 112A - Pennsylvania Convention Center
Daniel Ortwine, Organizing
Daniel Ortwine, Presiding
Cosponsored by MEDI
Financially supported by: Genentech
1:25pm-1:30pm Introductory Remarks
1:30pm-2:05pm CINF 16: Extracting and exploiting medicinal chemistry ADMET knowledge automatically from public and large pharma data

Alexander Dossetter1, al.dossetter@medchemica.com, Edward Griffen2, Andrew Leach2,3, Shane Montague2

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

Abstract

2:05pm-2:40pm CINF 17: Extracting knowledge from large in-vitro metabolic stability data sets using matched molecular pair analysis (MMPA)
Hao Zheng, zheng.hao@gene.com

Discovery Chemistry, Genentech, South San Francisco, California, United States

Abstract

2:40pm-3:15pm CINF 18: Gavitational waves shaking the chemical universe: virtual chemistry 2.0
Carsten Detering, detering@biosolveit.com

BioSolveIT Inc, Bellevue, Washington, United States

Abstract

3:15pm-3:30pm Intermission
3:30pm-4:05pm CINF 19: Network analytics of structured and unstructured data: an evolutionary solution
Olivier Lichtarge, lichtarge@bcm.edu

Baylor College of Medicine, Houston, Texas, United States

Abstract

4:05pm-4:40pm CINF 20: Integrative data science, semantics, knowledge graphs, and evidence paths in the service of molecular discovery
Jeremy Yang2,1, jeremyjyang@gmail.com, Tudor Oprea2, David Wild1

1 School of Informatics and Computing, Indiana University, Bloomington, Indiana, United States; 2 School of Medicine, University of New Mexico, Albuquerque, New Mexico, United States

Abstract

4:40pm-4:45pm Concluding Remarks
CINF: Beyond Citations: Challenges & Opportunities in Altmetrics 1:30pm - 4:55pm
Sunday, August 21
Room 112B - Pennsylvania Convention Center
Elsa Alvaro, Rachel Borchardt, Organizing
Elsa Alvaro, Rachel Borchardt, Matthew Hartings, Presiding
1:30pm-1:35pm Introductory Remarks
1:35pm-1:55pm CINF 21: Altmetrics in the library
Anne Rauh, aerauh@syr.edu

Syracuse University, Syracuse, New York, United States

Abstract

1:55pm-2:15pm CINF 22: Trusting altmetrics: updates from NISO's recommended practices
Todd Carpenter, tcarpenter@niso.org

National Information Standards Organization (NISO), Baltimore, Maryland, United States

Abstract

2:15pm-2:35pm CINF 23: Tell the full story of your research with altmetrics
William Gunn, william.gunn@mendeley.com

Mendeley, Mountain View, California, United States

Abstract

2:35pm-2:55pm CINF 24: Is that a wart or a beauty mark? An altmetrics analysis of an assistant professor’s scholarly activity
Matthew Hartings1, hartings@american.edu, Rachel Borchardt2

1 Chemistry, American University, Gaithersburg, Maryland, United States; 2 American University, Washington, District of Columbia, United States

Abstract

2:55pm-3:15pm CINF 25: Imperfect impact
Stuart Cantrill, stuartcantrill@gmail.com

Nature Chemistry, Cottenham, United Kingdom

Abstract

3:15pm-3:30pm Intermission
3:30pm-3:50pm CINF 26: Advanced Research Projects Agency – Energy (ARPA-E): The mechanism and metrics of funding transformational technology for energy innovation
Daniel Cunningham, Daniel.Cunningham@hq.doe.gov

US Department of Energy, Advanced Research Projects Agency – Energy (ARPA-E), Washington, District of Columbia, United States

Abstract

3:50pm-4:10pm CINF 27: Responsible usage of diverse research metrics
Lisa Colledge, L.Colledge@elsevier.com

Elsevier, Amsterdam, Netherlands

Abstract

4:10pm-4:30pm CINF 28: Investigating impact metrics for performance for the US-EPA National Center for Computational Toxicology
Antony Williams, tony27587@gmail.com, Monica Linnenbrink, Kevin Crofton, Russell Thomas

National Center for Computational Toxicology, U.S. Environmental Protection Agency, Research Triangle Park, Durham, North Carolina, United States

Abstract

4:30pm-4:50pm CINF 29: Altmetrics: What has been the impact on ACS Publications?
Jeff Lang, j_lang@acs.org

ACS, Washington, District of Columbia, United States

Abstract

4:50pm-4:55pm Concluding Remarks
CINF: CINF Scholarships for Scientific Excellence 6:30pm - 8:30pm
Sunday, August 21
Howe - Loews Philadelphia Hotel
6:30pm-8:30pm CINF 30: Virtual nanoparticles

Wenyi Wang1, wwyi6@hotmail.com, Alexander Sedykh3, Linlin Zhao1, Bing Yan2, Hao Zhu3,1

1 Center for Computational and Integrative Biology, Rutgers University, Camden, New Jersey, United States; 2 Shandong University, Jinan, China; 3 Department of Chemistry, Rutgers University, Camden, New Jersey, United States

Abstract

6:30pm-8:30pm CINF 31: Experimental errors in QSAR modeling sets: What we can do and what we cannot do

Linlin Zhao2, zhaolin9142@gmail.com, Wenyi Wang1, Alexander Sedykh4, Hao Zhu3

1 Rutgers University, Camden, New Jersey, United States; 2 Center for Computational and Integrative Biology, Rutgers University, Camden, New Jersey, United States; 3 Chemistry Department, Rutgers Univesity, Camden, New Jersey, United States; 4 Multicase Inc., Beachwood, Ohio, United States

Abstract

6:30pm-8:30pm CINF 32: Combining proprietary and published data in synthesis planning and reaction mining using Wiley ChemPlanner
Orr Ravitz, David Flannagan, Joyce Theisen, jtheisen@wiley.com

Research Informatics, John Wiley & Sons, Hoboken, New Jersey, United States

Abstract

6:30pm-8:30pm CINF 33: Modeling spectrophotometric titration data: tracking error from the measurement, through the model, and to the targeted output parameters
Nathanael Kazmierczak, kazmierczak314@gmail.com, Douglas Vander Griend

Chemistry & Biochemistry, Calvin College, Grand Rapids, Michigan, United States

Abstract

6:30pm-8:30pm CINF 34: Dark reactions project: A cheminformatics approach to hydrothermal syntheses
Philip Adler2, padler1@haverford.edu, Joshua Schrier2, Alex Norquist1, Sorelle Friedler1

1 Haverford College, Bryn Mawr, Pennsylvania, United States; 2 Chemistry, Haverford College, Haverford, Pennsylvania, United States

Abstract

6:30pm-8:30pm CINF 35: Adverse drug reactions triggered by the common HLA-B*57:01 variant: A molecular docking study

George Van Den Driessche, gavanden@ncsu.edu, Denis Fourches

Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, North Carolina, United States

Abstract

6:30pm-8:30pm CINF 36: ChemML: A machine learning and informatics program suite for the chemical and materials sciences

Mojtaba Haghighatlari1, mojtabah@buffalo.edu, Johannes Hachmann1,2

1 Chemical and Biological Engineering, University at Buffalo, Buffalo, New York, United States; 2 New York State Center of Excellence in Materials Informatics, Buffalo, New York, United States

Abstract

CINF: Chemistry Data for the People: From Policy to Practice 8:05am - 12:00pm
Monday, August 22
Room 112A - Pennsylvania Convention Center
Evan Bolton, Ian Bruno, Darla Henderson, Leah McEwen, Organizing
Darla Henderson, Leah McEwen, Presiding
Cosponsored by MPPG
8:05am-8:15am Introductory Remarks
8:15am-8:25am CINF 37: Viewpoint on open access by an editor, author, reviewer, and reader
Jonathan Sweedler, jsweedle@illinois.edu

Chemistry, University of Illinois, Urbana, Illinois, United States

Abstract

8:25am-8:35am CINF 38: Data generation, publication and sharing
Richard Kidd, kiddr@rsc.org

Royal Soc of Chem T Graham Hse, Cambridge, United Kingdom

Abstract

8:35am-8:45am CINF 39: Implementing a data sharing policy: A publisher perspective
Raymond Boucher, rboucher@wiley.com, Kathryn Sharples

John Wiley and Sons Ltd, Chichester, United Kingdom

Abstract

8:45am-8:55am CINF 40: Ten habits of happy data: An exploration of Elsevier’s research data management program
Anita De Waard1, A.dewaard@elsevier.com, William Gunn2, william.gunn@mendeley.com

1 Elsevier RDMS, Elsevier Inc., Jericho, Vermont, United States; 2 Mendeley, Elsevier Inc., Mountain View, California, United States

Abstract

8:55am-9:05am CINF 41: Changing workflows and mindsets
Martin Hicks, mhicks@beilstein-institut.de

Beilstein Institut, Frankfurt, Germany

Abstract

9:05am-9:35am Panel Discussion
9:35am-9:45am Discussion
9:45am-10:00am Intermission
10:00am-10:10am CINF 42: NSF MPS Open Data workshop series: Taking the pulse of the research community on open data issues
Mike Hildreth2, mhildret@nd.edu, Leah McEwen1

1 Clark Library, Cornell University, Ithaca, New York, United States; 2 Department of Physics, University of Notre Dame, Notre Dame, Indiana, United States

Abstract

10:10am-10:20am CINF 43: Open Data: What the reader wants to know rather than what the author wants to present
Robin Rogers, robin.rogers@mcgill.ca

Department of Chemistry, McGill University, Montreal, Quebec, Canada

Abstract

10:20am-10:30am CINF 44: Role of disciplinary data repositories in data publishing
Ian Bruno, bruno@ccdc.cam.ac.uk, Amy Sarjeant, Erin Davis

Cambridge Crystallographic Data Centre, Cambridge, United Kingdom

Abstract

10:30am-10:40am CINF 45: Figshare data repository
Dan Valen, dan@figshare.com

Figshare, Brooklyn, New York, United States

Abstract

10:40am-10:50am CINF 46: Importance of open raw data in chemistry research
Santiago Dominguez Vivero, sdominguez@mestrelab.com, Carlos Cobas, Agustin Barba, Felipe Seoane, Santiago Fraga

Mestrelab Research SL, Feliciano Barrera, Santiago de Compostela, Spain

Abstract

10:50am-11:00am CINF 47: Practical issues in chemistry data sharing in PubChem
Sunghwan Kim, Evan Bolton, Steve Bryant, Yanli Wang, ywang@ncbi.nlm.nih.gov

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

Abstract

11:00am-11:30am Panel Discussion
11:30am-11:40am Discussion
11:40am-12:00pm CINF 48: Value of open data for chemists: Summary and perspectives
Judith Currano, currano@pobox.upenn.edu

Chemistry Library, University of Pennsylvania, Philadelphia, Pennsylvania, United States

Abstract

CINF: Shedding Light on the Dark Genome: Methods, Tools & Case Studies 8:15am - 12:00pm
Monday, August 22
Room 112B - Pennsylvania Convention Center
Rajarshi Guha, Tudor Oprea, Organizing
Rajarshi Guha, Tudor Oprea, Presiding
Cosponsored by BIOT, COMP and MEDI
8:15am-8:40am CINF 49: Illuminating the druggable genome: Linking diseases, targets and drugs
Tudor Oprea, toprea@salud.unm.edu

University of New Mexico, Albuquerque, New Mexico, United States

Abstract

8:40am-9:05am CINF 50: Tracking biological targets in drug discovery using the ChEMBL and SureChEMBL databases
Prudence Mutowo, prudence@ebi.ac.uk

CHEMBL, EMBL-EBI, CAMBRIDGE, HINXTON, United Kingdom

Abstract

9:05am-9:30am CINF 51: Formal ontologies and software tools to facilitate integration, classification and modeling of drug discovery data

Stephan Schürer1,2, stephan.schurer@gmail.com, Asiyah Yu Lin1, Hande McGinty1, Qiong Cheng1, Amar Koleti1, Nooshin Zadeh1, Dusica Vidovic1

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

Abstract

9:30am-9:40am Intermission
9:40am-10:05am CINF 52: KEA2: Multiple views of the human kinome

Nicolas Fernandez2, nicolas.fernandez@mssm.edu, Andrew Rouillard2, Klarisa Rikova1, Peter Hornbeck1, Avi Ma'ayan2

1 Cell Signaling Technology, Danvers, Massachusetts, United States; 2 Pharmacology and Systems Therapeutics, Icahn School of Medicine at Mount Sinai, New York, New York, United States

Abstract

10:05am-10:30am CINF 53: Pharos - shining light on the druggable genome
Dac Trung Nguyen, Timothy Sheils, Geetha Mandava, Ajit Jadhav, Noel Southall, Rajarshi Guha, rajarshi.guha@gmail.com

NCATS, Manchester, Connecticut, United States

Abstract

10:30am-10:55am CINF 54: From dark chemical matter to shedding light on the dark genome: How can chemistry and informatics enable biology?
Meir Glick, meir.glick@merck.com

Merck Research Laboratories, Boston, Massachusetts, United States

Abstract

10:55am-11:05am Intermission
11:05am-11:30am CINF 55: KinomeNet: accurate prediction of protein kinase inhibitors with deep convolutional neural networks

Olexandr Isayev, olexandr@olexandrisayev.com, Alexander Tropsha

UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, United States

Abstract

11:30am-11:55am CINF 56: Analogous phylogenetic analysis using protein length and protein disorder
Haobo Guo1, guohaobo@gmail.com, Gerald Tuskan2, Xiaohan Yang2, Hong Guo1

1 BCMB, University of Tennessee Knoxville, Oak Ridge, Tennessee, United States; 2 Biology, Oak Ridge Nationa Laboratory, Oak Ridge, South Dakota, United States

Abstract

11:55am-12:00pm Concluding Remarks
CINF: Chemistry Data for the People: From Policy to Practice 1:30pm - 4:30pm
Monday, August 22
Room 112A - Pennsylvania Convention Center
Evan Bolton, Ian Bruno, Darla Henderson, Leah McEwen, Organizing
Evan Bolton, Presiding
Cosponsored by MPPG
1:30pm-1:35pm Introductory Remarks
1:35pm-1:55pm CINF 57: Community forum for chemistry data and information
Ian Bruno1, bruno@ccdc.cam.ac.uk, Leah McEwen2, Stuart Chalk3

1 Cambridge Crystallographic Data Centre, Cambridge, United Kingdom; 2 Clark Library, Cornell University, Ithaca, New York, United States; 3 Department of Chemistry, University of North Florida, Jacksonville, Florida, United States

Abstract

1:55pm-4:10pm CINF 58: Chemistry data pain points: distilled, analyzed, and next steps
Evan Bolton2, evan.e.bolton@gmail.com, Leah McEwen3, Ian Bruno1

1 Cambridge Crystallographic Data Centre, Cambridge, United Kingdom; 2 National Center for Biotechnology Information, Bethesda, Maryland, United States; 3 Clark Library, Cornell University, Ithaca, New York, United States

Abstract

4:10pm-4:30pm Concluding Remarks
CINF: Using New Media to Communicate Chemistry to the Public 1:30pm - 4:15pm
Monday, August 22
Room 112B - Pennsylvania Convention Center
Susan Morrissey, Lauren Wolf, Organizing
Matt Davenport, Lauren Wolf, Presiding
Cosponsored by MPPG and PRES
1:30pm-1:40pm Introductory Remarks
1:40pm-2:00pm CINF 59: Communicating chemistry on YouTube
Adam Dylewski, a_dylewski@acs.org

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

Abstract

2:00pm-2:20pm CINF 60: Sound of science (and history and culture)
Mariel Carr, MCarr@chemheritage.org

Chemical Heritage Foundation, Philadelphia, Pennsylvania, United States

Abstract

2:20pm-2:40pm CINF 61: Got something to say? Engaging with social media in the time you have
David Oppenheimer, oppenhe@ufl.edu, Paris Grey

University of Florida, Gainesville, Florida, United States

Abstract

2:40pm-2:55pm Intermission
2:55pm-3:15pm CINF 62: Compound interest: Communicating chemistry using infographics
Andy Brunning, ndbrning@gmail.com

Compound Interest, Cambridge, United Kingdom

Abstract

3:15pm-3:35pm CINF 63: Pop culture chemistry
Raychelle Burks, rmburks@gmail.com

St. Edward's University, Austin, Texas, United States

Abstract

3:35pm-4:15pm Panel Discussion
CINF: Sci-Mix 8:00pm - 10:00pm
Monday, August 22
Halls D/E - Pennsylvania Convention Center
8:00pm-10:00pm CINF 10: Holistic approach to cheminformatics in a liberal arts environment

Philip Adler, padler1@haverford.edu

Chemistry, Haverford College, Haverford, Pennsylvania, United States

8:00pm-10:00pm CINF 15: Modern cheminformatics tools in the teaching laboratory: A practical exercise simulating a drug discovery project

Chase Smith2, chase.smith@mcphs.edu, Tamsin Mansley1, tamsin.mansley@optibrium.com

1 Optibrium Ltd, Cambridge, Massachusetts, United States; 2 MCPHS University, Worcester, Massachusetts, United States

8:00pm-10:00pm CINF 16: Extracting and exploiting medicinal chemistry ADMET knowledge automatically from public and large pharma data

Alexander Dossetter1, al.dossetter@medchemica.com, Edward Griffen2, Andrew Leach2,3, Shane Montague2

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

8:00pm-10:00pm CINF 30: Virtual nanoparticles

Wenyi Wang1, wwyi6@hotmail.com, Alexander Sedykh3, Linlin Zhao1, Bing Yan2, Hao Zhu3,1

1 Center for Computational and Integrative Biology, Rutgers University, Camden, New Jersey, United States; 2 Shandong University, Jinan, China; 3 Department of Chemistry, Rutgers University, Camden, New Jersey, United States

8:00pm-10:00pm CINF 31: Experimental errors in QSAR modeling sets: What we can do and what we cannot do

Linlin Zhao2, zhaolin9142@gmail.com, Wenyi Wang1, Alexander Sedykh4, Hao Zhu3

1 Rutgers University, Camden, New Jersey, United States; 2 Center for Computational and Integrative Biology, Rutgers University, Camden, New Jersey, United States; 3 Chemistry Department, Rutgers Univesity, Camden, New Jersey, United States; 4 Multicase Inc., Beachwood, Ohio, United States

8:00pm-10:00pm CINF 35: Adverse drug reactions triggered by the common HLA-B*57:01 variant: A molecular docking study

George Van Den Driessche, gavanden@ncsu.edu, Denis Fourches

Department of Chemistry, Bioinformatics Research Center, North Carolina State University, Raleigh, North Carolina, United States

8:00pm-10:00pm CINF 36: ChemML: A machine learning and informatics program suite for the chemical and materials sciences

Mojtaba Haghighatlari1, mojtabah@buffalo.edu, Johannes Hachmann1,2

1 Chemical and Biological Engineering, University at Buffalo, Buffalo, New York, United States; 2 New York State Center of Excellence in Materials Informatics, Buffalo, New York, United States

8:00pm-10:00pm CINF 3: GOSTAR and ChEMBL comparison – commercial vs. open chemogenomics databases

Johannes Voigt, johannes.voigt@gilead.com, Uli Schmitz

Gilead Sciences, Foster City, California, United States

8:00pm-10:00pm CINF 4: Exploring available compound data with the open PHACTS discovery platform and KNIME

Daniela Digles, daniela.digles@univie.ac.at, Gerhard Ecker

University of Vienna, Vienna, Austria

8:00pm-10:00pm CINF 51: Formal ontologies and software tools to facilitate integration, classification and modeling of drug discovery data

Stephan Schürer1,2, stephan.schurer@gmail.com, Asiyah Yu Lin1, Hande McGinty1, Qiong Cheng1, Amar Koleti1, Nooshin Zadeh1, Dusica Vidovic1

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

8:00pm-10:00pm CINF 52: KEA2: Multiple views of the human kinome

Nicolas Fernandez2, nicolas.fernandez@mssm.edu, Andrew Rouillard2, Klarisa Rikova1, Peter Hornbeck1, Avi Ma'ayan2

1 Cell Signaling Technology, Danvers, Massachusetts, United States; 2 Pharmacology and Systems Therapeutics, Icahn School of Medicine at Mount Sinai, New York, New York, United States

8:00pm-10:00pm CINF 55: KinomeNet: accurate prediction of protein kinase inhibitors with deep convolutional neural networks

Olexandr Isayev, olexandr@olexandrisayev.com, Alexander Tropsha

UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina, United States

8:00pm-10:00pm CINF 85: Active machine learning perspective on hit identification and optimization

Daniel Reker, danielreker@googlemail.com, Gisbert Schneider

Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland

8:00pm-10:00pm CINF 86: Binding affinity prediction using frequency of protein-ligand interactions: method validation and application to bromodomain inhibitors

Jamel Meslamani, j.meslamani@gmail.com, Adam S Vincek, Elena Russinova, Alexander N. Plotnikov, Roberto Sanchez, Ming-Ming Zhou

Structural and Chemical Biology, Icahn School of Medicine at Mount Sinai, New York, New York, United States

8:00pm-10:00pm CINF 8: Introducing SIVVU, a web-based program for modeling spectrophotometric titration data

Douglas Vander Griend, dav4@calvin.edu

Chemistry & Biochemistry, Calvin College, Grand Rapids, Michigan, United States

8:00pm-10:00pm CINF 92: VSViewer3D: An open source tool for interactive data mining of 3D virtual screening data

David Diller1, djrdiller@gmail.com, Kyle Diller2

1 Computational Chemistry, CMDBioscience, East Windsor, New Jersey, United States; 2 Rochester Institute of Technology, Rochester, New York, United States

8:00pm-10:00pm CINF 93: Strategies to improve PubChem data quality and search effectiveness through data analysis

Leonid Zaslavsky, zaslavsk@ncbi.nlm.nih.gov, Gang Fu, Asta Gindulyte, Paul Thiessen, Sunghwan Kim, Evan Bolton

National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, Maryland, United States

8:00pm-10:00pm CINF 94: Sketchy sketches: Hiding chemistry in plain sight

Daniel Lowe, daniel@nextmovesoftware.com, John May, Roger Sayle

NextMove Software, Cambridge, United Kingdom

8:00pm-10:00pm CINF 95: Hybrid search engine for chemical information in PubChem

Jie Chen1, chenj@ncbi.nlm.nih.gov, Siqian He1, Asta Gindulyte2, Evan Bolton3, Steve Bryant1

1 NCBI, NLM, NIH, Bethesda, Maryland, United States; 2 NCBI/CBB, NIH, Bethesda, Maryland, United States; 3 National Center for Biotechnology Information, Bethesda, Maryland, United States

8:00pm-10:00pm CINF 9: Integration of cheminformatics material into the STEMWiki hyperlibrary

Robert Belford3, rebelford@ualr.edu, Delmar Larsen2, Andrew Cornell1

1 Department of Chemistry, University of Arkansas at Little Rock, Little Rock, Arkansas, United States; 2 Department of Chemistry, Univ California Davis, Davis, California, United States; 3 Department of Chemistry, Univ of Arkansas at Little Rck, Little Rock, Arkansas, United States

CINF: Herman Skolnik Award Symposium 8:45am - 12:00pm
Tuesday, August 23
Room 112A/B - Pennsylvania Convention Center
Elsa Alvaro, Evan Bolton, Leah McEwen, Organizing
Evan Bolton, Presiding
8:45am-8:50am Introductory Remarks
8:50am-9:15am CINF 64: Developing databases and standards in chemistry
Stephen Heller, steve@hellers.com

Retired, Silver Spring, Maryland, United States

Abstract

9:15am-9:40am CINF 65: Two decades of open chemical data at DTP/NCI
Daniel Zaharevitz, ZaharevD@mail.nih.gov

Information Technology Branch, Developmental Therapeutics Program, National Cancer Institute, Bethesda, Maryland, United States

Abstract

9:40am-10:05am CINF 66: Using InChI to manage data
Peter Linstrom, peter.linstrom@nist.gov

NIST, Gaithersburg, Maryland, United States

Abstract

10:05am-10:30am CINF 67: Open chemistry resources provided by the NCI CADD group
Marc Nicklaus, mn1@helix.nih.gov

Nci Frederick Bldg 376 RM 207, Natl Inst Health Ft Detrick, Frederick, Maryland, United States

Abstract

10:30am-10:45am Intermission
10:45am-11:10am CINF 68: Evolution of open chemical information
Valery Tkachenko, tkachenkov@rsc.org

Royal Society of Chemistry, Rockville, Maryland, United States

Abstract

11:10am-11:35am CINF 69: Open chemical information at the European Bioinformatics Institute
Christoph Steinbeck, steinbeck@ebi.ac.uk

Cheminformatics and Metabolism, European Bioinformatics Institute (EMBL-EBI), European Molecular Biology Laboratory, Hinxton, Cambridge, United Kingdom

Abstract

11:35am-12:00pm CINF 70: History and the future of tools and software components for working with public chemistry data
Wolf-Dietrich Ihlenfeldt, wdi@xemistry.com

Xemistry GmbH, Konigstein, Germany

Abstract

CINF: Herman Skolnik Award Symposium 2:00pm - 5:05pm
Tuesday, August 23
Room 112A/B - Pennsylvania Convention Center
Elsa Alvaro, Evan Bolton, Leah McEwen, Organizing
Evan Bolton, Presiding
2:00pm-2:05pm Introductory Remarks
2:05pm-2:30pm CINF 71: PubChem a resource for cognitive computing
Stephen Boyer, sboyer@us.ibm.com

IBM Almaden Research Center, IBM, San Jose, California, United States

Abstract

2:30pm-2:55pm CINF 72: SPL and openFDA resources of open substance data
Yulia Borodina, yulia.borodina@fda.hhs.gov

FDA, Silver Spring, Maryland, United States

Abstract

2:55pm-3:20pm CINF 73: Building a network of interoperable and independently produced linked and open biomedical data
Michel Dumontier, michel.dumontier@gmail.com

Medicine, Stanford University, Stanford, California, United States

Abstract

3:20pm-3:35pm Intermission
3:35pm-4:00pm CINF 74: Chemical structure representation in PubChem
Roger Sayle, roger@nextmovesoftware.com

NextMove Software, Cambridge, United Kingdom

Abstract

4:00pm-4:25pm CINF 75: iRAMP & PubChem: Of the people, for the people
Leah McEwen, lrm1@cornell.edu

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

Abstract

4:25pm-4:50pm CINF 76: Open chemical information: Where now and how?
Evan Bolton, bolton@ncbi.nlm.nih.gov

National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, Maryland, United States

Abstract

4:50pm-4:55pm Concluding Remarks
4:55pm-5:05pm Award Presentation
CINF*: Using Public Information to Support a Chemical Safety Culture 8:25am - 12:05pm
Wednesday, August 24
Room 112A - Pennsylvania Convention Center
Evan Bolton, Leah McEwen, Ralph Stuart, Organizing
Evan Bolton, Leah McEwen, Ralph Stuart, Presiding
Cosponsored by CHAS
8:25am-8:30am Introductory Remarks
8:30am-8:45am CINF 77: Users roundtable: Laboratory use cases for chemical safety information
Ralph Stuart2, secretary@dchas.org, Leah McEwen1, Evan Bolton3

1 Clark Library, Cornell University, Ithaca, New York, United States; 2 Dept of Env Hlth Safety, Keene State College, Keene, New Hampshire, United States; 3 National Center for Biotechnology Information, Bethesda, Maryland, United States

Abstract

8:45am-9:10am CINF 78: Risk assessment and crisis management in the research laboratory using online resources: A EH&S perspective
Shailendra Singh2, Neelam Bharti1, neelambh@ufl.edu

1 Marston Science Library, University of Florida, Gainesville, Florida, United States; 2 EH&S, University of Delaware, Newark, Delaware, United States

Abstract

9:10am-9:35am CINF 79: Institutional use of chemical safety data streams
Chris Jakober, jakecattleco@yahoo.com

Davis E&HS, University of California, Woodland, California, United States

Abstract

9:35am-10:00am CINF 80: Chemical safety and hazard information in PubChem
Jian Zhang3, jiazhang@ncbi.nlm.nih.gov, Paul Thiessen3, Asta Gindulyte3, Leah McEwen1, Ralph Stuart2, Evan Bolton3, Steve Bryant3

1 Clark Library, Cornell University, Ithaca, New York, United States; 2 Dept of Env Hlth Safety, Keene State College, Keene, New Hampshire, United States; 3 NLM/NCBI, National Institutes of Health, Bethesda, Maryland, United States

Abstract

10:00am-10:15am Intermission
10:15am-10:40am CINF 81: Semantic annotation of the laboratory chemical safety summary in PubChem
Gang Fu2, gangfu1982@gmail.com, Jian Zhang2, Evan Bolton2, Jeremy Frey4, Stuart Chalk3, Mark Borkum5, Leah McEwen1

1 Clark Library, Cornell University, Ithaca, New York, United States; 2 NLM/NCBI, National Institutes of Health, Bethesda, Maryland, United States; 3 Department of Chemistry, University of North Florida, Jacksonville, Florida, United States; 4 University of Southampton, Southampton, United Kingdom; 5 Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington, United States

Abstract

10:40am-11:05am CINF 82: GHS and NFPA diamonds: Where they come from and how they can be useful
Roger Sayle, roger@nextmovesoftware.com

NextMove Software, Cambridge, United Kingdom

Abstract

11:05am-11:30am CINF 83: Critical cases for information identifiers in chemical asset management
Leah McEwen, lrm1@cornell.edu

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

Abstract

11:30am-11:45am CINF 84: Surveying the academic laboratory population: Project updates from the iRAMP collaboration
Leah McEwen1, Ralph Stuart2, secretary@dchas.org

1 Clark Library, Cornell University, Ithaca, New York, United States; 2 Dept of Env Hlth Safety, Keene State College, Keene, New Hampshire, United States

Abstract

11:45am-12:05pm Concluding Remarks
CINF: General Papers 1:30pm - 4:50pm
Wednesday, August 24
Room 112A - Pennsylvania Convention Center
Elsa Alvaro, Organizing
Elsa Alvaro, Presiding
1:30pm-1:35pm Introductory Remarks
1:35pm-2:00pm CINF 85: Active machine learning perspective on hit identification and optimization

Daniel Reker, danielreker@googlemail.com, Gisbert Schneider

Department of Chemistry and Applied Biosciences, ETH Zurich, Zurich, Switzerland

Abstract

2:00pm-2:25pm CINF 86: Binding affinity prediction using frequency of protein-ligand interactions: method validation and application to bromodomain inhibitors

Jamel Meslamani, j.meslamani@gmail.com, Adam S Vincek, Elena Russinova, Alexander N. Plotnikov, Roberto Sanchez, Ming-Ming Zhou

Structural and Chemical Biology, Icahn School of Medicine at Mount Sinai, New York, New York, United States

Abstract

2:25pm-2:50pm CINF 87: MOARF, an integrated workflow for multiobjective optimization: Implementation, synthesis, and biological evaluation
Nathan Brown, nathan.brown@icr.ac.uk

The Institute of Cancer Research, Sutton, United Kingdom

Abstract

2:50pm-3:15pm CINF 88: Systematic generation of analog relationships of bioactive compounds and promiscuity analysis
Dagmar Stumpfe1, stumpfe@bit.uni-bonn.de, Dilyana Dimova2, Jürgen Bajorath3

1 B-it, Universtity of Bonn, Bonn, Germany; 2 Department of Life Science Informatics, University of Bonn, Bonn, Germany; 3 Life Science Informatics, University of Bonn, B-IT, Bonn, Germany

Abstract

3:15pm-3:30pm Intermission
3:30pm-3:55pm CINF 89: SAR characteristics of matching molecular series and exploration of structural relationships
Dilyana Dimova1, dimova@bit.uni-bonn.de, Jürgen Bajorath2

1 Department of Life Science Informatics, University of Bonn, Bonn, Germany; 2 Life Science Informatics, University of Bonn, B-IT, Bonn, Germany

Abstract

3:55pm-4:20pm CINF 90: How frequent are your clusters in hierarchical cluster analysis? Quantifying their frequencies considering ties in proximity
Guillermo Restrepo1,3, guillermorestrepo@gmail.com, Wilmer Leal2,3, Eugenio Llanos2,4, Carlos Suarez2,5, Manuel Patarroyo2,6

1 University of Leipzig, Leipzig, Saxony, Germany; 2 Fundación Instituto de Inmunología de Colombia (FIDIC), Bogota, Colombia; 3 Universidad de Pamplona, Pamplona, Colombia; 4 SCIO Corporacion colombiana del saber cientifico, Bogota, Colombia; 5 Universidad del Rosario, Bogota, Colombia; 6 Universidad Nacional de Colombia, Bogota, Colombia

Abstract

4:20pm-4:45pm CINF 91: Line notations for nucleic acids (both natural and therapeutic)
Roger Sayle, roger@nextmovesoftware.com

NextMove Software, Cambridge, United Kingdom

Abstract

4:45pm-4:50pm Concluding Remarks
CINF: General Papers 8:45am - 11:40am
Thursday, August 25
Room 112A - Pennsylvania Convention Center
Elsa Alvaro, Organizing
Elsa Alvaro, Presiding
8:45am-8:50am Introductory Remarks
8:50am-9:15am CINF 92: VSViewer3D: An open source tool for interactive data mining of 3D virtual screening data

David Diller1, djrdiller@gmail.com, Kyle Diller2

1 Computational Chemistry, CMDBioscience, East Windsor, New Jersey, United States; 2 Rochester Institute of Technology, Rochester, New York, United States

Abstract

9:15am-9:40am CINF 93: Strategies to improve PubChem data quality and search effectiveness through data analysis

Leonid Zaslavsky, zaslavsk@ncbi.nlm.nih.gov, Gang Fu, Asta Gindulyte, Paul Thiessen, Sunghwan Kim, Evan Bolton

National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, Maryland, United States

Abstract

9:40am-10:05am CINF 94: Sketchy sketches: Hiding chemistry in plain sight

Daniel Lowe, daniel@nextmovesoftware.com, John May, Roger Sayle

NextMove Software, Cambridge, United Kingdom

Abstract

10:05am-10:20am Intermission
10:20am-10:45am CINF 95: Hybrid search engine for chemical information in PubChem

Jie Chen1, chenj@ncbi.nlm.nih.gov, Siqian He1, Asta Gindulyte2, Evan Bolton3, Steve Bryant1

1 NCBI, NLM, NIH, Bethesda, Maryland, United States; 2 NCBI/CBB, NIH, Bethesda, Maryland, United States; 3 National Center for Biotechnology Information, Bethesda, Maryland, United States

Abstract

10:45am-11:10am CINF 96: Amoeba-inspired heuristic search dynamics for semi-quantitative estimation of unknown chemical kinetics
Masashi Aono1,2, masashi.aono@elsi.jp

1 Earth-Life Science Institute, Tokyo Institute of Technology, Meguro, Tokyo, Japan; 2 PRESTO, Japan Science and Technology Agency, Kawaguchi, Saitama, Japan

Abstract

11:10am-11:35am CINF 97: Database searching and rediscovering the wheel in scientific research
Christina Gilpin1, crgilpin@selectosep.com, Roger Gilpin2

1 Select-O-Sep, Freeport, Ohio, United States; 2 Wright State University, Dayton, Ohio, United States

Abstract

11:35am-11:40am Concluding Remarks

Cosponsored Symposia

ANYL: Kavli Symposium on Chemical Neurotransmission: What Are We Thinking? 1:00pm - 5:00pm
Monday, August 22
Room 105B - Pennsylvania Convention Center
Anne Andrews, Diane Schmidt, Paul Weiss, Organizing
Anne Andrews, Paul Weiss, Presiding
Cosponsored by BIOL, BMGT, CHED, CINF, MEDI, MPPG, PMSE and SCHB
Financially supported by: ACS Nano
Kavli Foundation
The White House BRAIN Initiative
1:00pm-1:15pm Introductory Remarks
1:15pm-1:45pm ANYL 198: 21st century neuroscience: A chemist’s perspective
Luke Lavis, lavisl@janelia.hhmi.org

HHMI/Janelia Farm, Ashburn, Virginia, United States

1:45pm-2:15pm ANYL 199: Watching neural activity in the dish and in the brain
Adam Cohen, cohen@chemistry.harvard.edu

Chemistry Chemical Biology, Harvard University, Cambridge, Massachusetts, United States

2:15pm-2:45pm ANYL 200: Realization of cell-based optical tools for measuring changes in volume transmission of neuromodulators in vivo
Paul Slesinger, Paul.Slesinger@mssm.edu

Friedman Brain Institute, Icahn School of Medicine at Mount Sinai, New York, New York, United States

2:45pm-3:00pm Intermission
3:00pm-3:30pm ANYL 201: In vivo electronic neurotransmitter sensing
Anne Andrews, anne.andrews@ucla.edu

Departments of Psychiatry & Biobehavioral Science and Chemistry & Biochemistry, UCLA - California NanoSystems Institute, and Hatos Center for Neuropharmacology, Los Angeles, California, United States

3:30pm-4:00pm ANYL 202: Novel neurotechnologies
Rafael Yuste, rmy5@columbia.edu

NeuroTechnology Center, Columbia University, New York, New York, United States

4:00pm-4:30pm ANYL 203: Brain chemistry for the people
Walter Koroshetz, koroshetzw@ninds.nih.gov

National Institute of Neurological Disorders and Stroke, National Institutes of Health, Bethesda, Maryland, United States

4:30pm-5:00pm ANYL 392: Chemists to a chemical synapse: imaging and repairing synapses with chemical tools
Dalibor Sames, sames@chem.columbia.edu

Department of Chemistry and NeuroTechnology Center, Columbia University, New York, New York, United States

ORGN: Connectivity & the Global Reach of Chemistry: Honoring the Life & Scientific Contributions of Ernest L. Eliel 1:30pm - 5:10pm
Tuesday, August 23
Room 124 - Pennsylvania Convention Center
Cynthia Maryanoff, Organizing
Cynthia Maryanoff, Presiding
Cosponsored by ANYL, BIOT, BMGT, CARB, CHED, CINF, HIST, INOR, MEDI, MPPG, PMSE and SCHB
1:30pm-1:35pm Introductory Remarks
1:35pm-2:05pm ORGN 323: Ernest L. Eliel: A professional’s professional
Jeffrey Seeman, jiseeman@yahoo.com

University of Richmond, Richmond, Virginia, United States

2:05pm-2:35pm ORGN 324: Importance of electrostatic interactions on the conformational behavior of substituted 1,3-dioxanes
William Bailey, William.Bailey@uconn.edu

Univ of Connecticut, Storrs Mansfield, Connecticut, United States

2:35pm-3:05pm ORGN 325: Interplay between organocatalysis and multicomponent reactions in stereoselective synthesis
Daniel Garcia Rivera, dgr@fq.uh.cu

Center for Natural Products Research, University of Havana, Havana, Cuba

3:05pm-3:35pm ORGN 326: Asymmetric autocatalysis and the origin of homochirality
Kenso Soai, soai@rs.kagu.tus.ac.jp

Tokyo Univ of SCI, Shinjuku-Ku Tokyo, Japan

3:35pm-4:05pm ORGN 327: Stereodivergent synthesis of chiral fullerenes
Margarita Suarez, msuarez@fq.uh.cu

Laboratory of Organic Synthesis, University of Havana, Havana, Cuba

4:05pm-4:35pm ORGN 328: Theoretical evidence for the relevance of n(F) → σ*(C-X) (X = H, C, O, S) stereoelectronic interactions
Eusebio Juaristi, ejuarist@cinvestav.mx

Cinvestav-Ipn/Dept of Chem, Mexico D F, Mexico

4:35pm-5:05pm ORGN 329: Saccharide structure and mechanism: Walking in the footsteps of Ernest Eliel
Anthony Serianni, Anthony.S.Serianni.1@nd.edu

Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana, United States

5:05pm-5:10pm Concluding Remarks
ANYL: New Directions in Chemometrics: Making Sense of Big & Small Chemical Data Sets 8:30am - 10:50am
Thursday, August 25
Room 104A - Pennsylvania Convention Center
Rachelle Bienstock, Karl Booksh, Steven Brown, Organizing
Steven Brown, Presiding
Cosponsored by CINF
8:30am-8:50am ANYL 346: Investigation of the urinary steroidal profile by non-targeted metabolomics
Amelia Palermo2,1, palermo@imsb.biol.ethz.ch, Francesco Botre2, francesco.botre@uniroma1.it, Xavier de la Torre3, xavier.delatorre@gmail.com, Nicola Zamboni1, zamboni@imsb.biol.ethz.ch

1 Institute of Molecular Systems Biology, ETH Zürich, Zürich, Switzerland; 2 'Sapienza' University of Rome, Rome, Italy and Laboratorio Antidoping FMSI, Rome, Italy; 3 Laboratorio Antidoping FMSI, Rome, Italy

8:50am-9:10am ANYL 347: Elastic variable selection approach for calibration
Cannon Giglio, decannon@udel.edu, Steven Brown

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

9:10am-9:30am ANYL 348: Adaptive regression by subspace elimination. Towards a modeling strategy that is robust to spectral interferents
Karl Booksh, kbooksh@udel.edu, Joshua Ottaway

University of Delaware, Newark, Delaware, United States

9:30am-9:50am Intermission
9:50am-10:10am ANYL 349: Chemometric model development for high precision real-time PAT applications
Alice Tang, Iswandi Jarto, J Johnson, cjohnson@hilmarcheese.com

R&D, Hilmar Ingredients, Hilmar, California, United States

10:10am-10:30am ANYL 350: Materials assurance through orthogonal materials measurements
Curtis Mowry, cdmowry@sandia.gov, Mark Van Benthem, Donald Susan, Mark Rodriguez, James Griego, Pin Yang, David Enos, Katherine Simonson

Sandia National Laboratories, Albuquerque, New Mexico, United States

10:30am-10:50am ANYL 351: Modeling spectrophotometric titration data: A detailed look at optimal methodology and transparent reporting
Douglas Vander Griend, dav4@calvin.edu, Nathanael Kazmierczak

Chemistry & Biochemistry, Calvin College, Grand Rapids, Michigan, United States

ANYL: New Directions in Chemometrics: Making Sense of Big & Small Chemical Data Sets 1:00pm - 3:40pm
Thursday, August 25
Room 104A - Pennsylvania Convention Center
Rachelle Bienstock, Karl Booksh, Steven Brown, Organizing
Rachelle Bienstock, Presiding
Cosponsored by CINF
1:00pm-1:20pm ANYL 371: Methodological limits for the determination of binding constants via equilibrium-restricted factor analysis of spectrophotometric data
Douglas Vander Griend1, dav4@calvin.edu, Anna Michmerhuizen1, Andrew Rylaarsdam1, SeongEun Kim1, Lucas Van Laar1, Zachary Drees2, Tasha Thong3

1 Chemistry & Biochemistry, Calvin College, Holland, Michigan, United States; 2 Chemistry & Biochemistry, Calvin College, Grand Rapids, Michigan, United States

1:20pm-1:40pm ANYL 372: Multivariate exploratory methods applied to Raman microspectroscopic mapping for the classification and geospatial estimation of titanium dioxide polymorphs
Joseph Smith1, joesmith@udel.edu, Frank Smith2, Billy Glass2, Karl Booksh1

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

1:40pm-2:00pm ANYL 373: Variable selection to improve biomarker identification and infrared spectral library matching
Barry Lavine, bklab@chem.okstate.edu, Collin White, Tao Ding

Oklahoma State University, Stillwater, Oklahoma, United States

2:00pm-2:20pm Intermission
2:20pm-2:40pm ANYL 374: USP up-to-date quality standards for excipients: Using infrared spectroscopy as a critical tool to determine identity of microcrystalline cellulose

Lucy Botros, Tong (Jenny) Liu, Catherine Sheehan, Kevin Moore, ktm@usp.org

United States Pharmacopeial Convention, Vienna, Washington, United States

2:40pm-3:00pm ANYL 375: New methodology for finding optimal spectral matches in reference databases
Gregory Banik, gregory_banik@bio-rad.com, Ty Abshear, Karl Nedwed

Bio Rad Informatics, Philadelphia, Pennsylvania, United States

3:00pm-3:20pm ANYL 376: EPA iCSS Chemistry dashboard to support compound identification using high resolution mass spectrometry data
Antony Williams1, tony27587@gmail.com, Jon Sobus2, Kamel Mansouri3, Mark Strynar2, Elin Ulrich2, Christopher Grulke1

1 National Center for Computational Toxicology, US Environmental Protection Agency, Durham, North Carolina, United States; 2 National Exposure Research Laboratory, US Environmental Protection Agency, Durham, North Carolina, United States; 3 ORISE Fellow, U.S. Environmental Protection Agency, Durham, North Carolina, United States

3:20pm-3:40pm ANYL 377: Demystify substance identity with clues from the CAS Registry
Allison Dick, allisondick@cas.org, Pillhun Son

CAS, Columbus, Ohio, United States