Technical Program Listing

ACS Chemical Information Division (CINF)
250th ACS National Meeting, Fall 2015
Boston, MA (August 16-20, 2015)

CINF Symposia

Erin Davis, Program Chair

[Created Wed Aug 12 2015, Subject to Change; Check ACS Online Program for Latest Changes]

CINF: Substance Identifiers, Addressing the Challenges Presented by Chemically Modified Biologics: The Role of InChI & Related Technologies 8:30am - 10:10am
Sunday, August 16
Room 104A - Boston Convention & Exhibition Center
Stephen Heller, Keith Taylor, Organizing
Stephen Heller, Keith Taylor, Presiding
8:30am-8:35am Introductory Remarks
8:35am-9:05am CINF 1: Generating canonical identifiers for glycoproteins and other chemically modified biopolymers
Roger Sayle1 , roger@nextmovesoftware.com, John May1 , Noel O'Boyle1
Abstract | Slides (pdf)
9:05am-9:35am CINF 2: Toward addressing informatics challenges presented by antibody drug conjugates
Sai Chetan Sukuru1 , chetan.sukuru@pfizer.com, Tianhong Zhang2 , Lawrence Tumey1 , Elwira Muszynska3 , Megan Tran4 , Frank Loganzo3
Abstract| Slides (pdf)
9:35am-10:05am CINF 3: Representation of chemically modified proteins in the Substance Index SPL Files
Yulia Borodina1 , yulia.borodina@fda.hhs.gov, Gunther Schadow2
Abstract| Slides (pdf)
10:05am-10:10am Concluding Remarks
CINF: The Growing Impact of Big Data in the World of Chemical Information 8:30am - 11:50am
Sunday, August 16
Room 104B - Boston Convention & Exhibition Center
Sean Ekins, Rudolph Potenzone, Antony Williams, Organizing
Sean Ekins, Rudolph Potenzone, Antony Williams, Presiding
8:30am-8:35am Introductory Remarks
8:35am-9:00am CINF 7: Challenges in big data chemistry using publicly available chemical information
Sunghwan Kim1 , kimsungh@ncbi.nlm.nih.gov, Gang Fu1 , Volker Hähnke1 , Lianyi Han1 , Bo Yu1 , Lewis Geer1 , Benjamin Shoemaker1 , Asta Gindulyte1 , Siqian He1 , Paul Thiessen1 , Evan Bolton1 , Stephen Bryant1
Abstract| Slides (pdf)
9:00am-9:25am CINF 8: Multiplexing analysis of 1000 approved drugs across 70 million PubChem entries: Will the correct structures please stand up?
Christopher Southan1 , cdsouthan@gmail.com
Abstract| Slides (pdf)
9:25am-9:50am CINF 9: How the availability of online data and datasets can underpin a platform of connected data
Antony Williams12 , tony27587@gmail.com
Abstract
9:50am-10:05am Intermission
10:05am-10:30am CINF 10: Applying cheminformatics and bioinformatics approaches to neglected tropical disease big data
Sean Ekins12 , ekinssean@yahoo.com, Jair Lage De Siqueira3 , Laura_Isobel McCall3 , Malabika Sarker4 , Maneesh Yadav4 , Elizabeth Ponder5 , Adam Kallel1 , Barry Bunin1 , James McKerrow3 , Carolyn Talcott4
Abstract
10:30am-10:55am CINF 11: Chemocentric informatics analysis of 'omics' data identifies novel associations between histone deacetylase inhibitors and neurodisease
Mary Bradley1 , mary_p_bradley@hotmail.com
Abstract| Slides (pdf)
10:55am-11:20am CINF 12: Chemical biology informatic approaches to identify and validate new therapeutic targets
Peter Kutchukian1 , peterkutchukian@hotmail.com
Abstract
11:20am-11:45am CINF 13: Analyzing ToxCast data using nebula (neighbor-edges based and unbiased leverage algorithm)

Huixiao Hong1 , Huixiao.Hong@fda.hhs.gov
Abstract

11:45am-11:50am Closing Remarks
CINF: Applications of Cheminformatics to the Diverse World of Natural Products 10:30am - 11:55am
Sunday, August 16
Room 104A - Boston Convention & Exhibition Center
Roger Schenck, Antony Williams, Organizing
Valerie Biehl, Antony Williams, Presiding
10:30am-10:35am Introductory Remarks
10:35am-11:00am CINF 4: Naming algorithms for derivatives of peptide-like natural products
Roger Sayle1 , roger@nextmovesoftware.com, Noel O'Boyle1 , Christopher Southan2
Abstract| Slides (pdf)
11:00am-11:25am CINF 5: Applications of cheminformatics to the diverse world of natural products
Antony Williams13 , tony27587@gmail.com, Serin Dabb2
Abstract
11:25am-11:50am CINF 6: Reliable structure characterization and elucidation: Finding and confirming the truth
Patrick Wheeler1 , pwheeler@yahoo.com, Antony Williams2
Abstract
11:50am-11:55am Concluding Remarks
CINF: Careers in Chemical Information and Cheminformatics Panel Discussion & Brunch 9:00am - 11:00am
Sunday, August 16
Room 52AB - Boston Convention & Exhibition Center
CINF: Visualizing Chemistry Data to Guide Optimization 1:00pm - 5:10pm
Sunday, August 16
Room 104B - Boston Convention & Exhibition Center
Erin Davis, Matthew Segall, Organizing
Erin Davis, Matthew Segall, Presiding
1:00pm-1:05pm Introductory Remarks
1:05pm-1:30pm CINF 25: Integrating data visualization into the drug discovery workflow
Patrick Walters1 , pat_walters@vrtx.com, Guy Bemis2 , Jun Feng2 , Brian Goldman2 , Georgia McGaughey2 , Jeff Orr2 , Emanuele Perola2 , Susan Roberts2 , Jason Yuen2 , Jonathan Weiss2
Abstract
1:30pm-1:55pm CINF 26: Data visualization: New directions or just familiar routes?
Edmund Champness1 , ed.champness@optibrium.com, Peter Hunt1 , Matthew Segall1
Abstract| Slides (pdf)
1:55pm-2:20pm CINF 27: Reaction discovery and optimization tools for visualizing chemistry data
Joshua Bishop1 , josh.bishop@perkinelmer.com, Phil McHale1 , Philip Skinner2 , megean schoenberg1
Abstract
2:20pm-2:45pm CINF 28: Visualization of structure-activity relationship patterns and compound design using the SAR Matrix method
Dilyana Dimova1 , dimova@bit.uni-bonn.de, Jürgen Bajorath1 , bajorath@bit.uni-bonn.de
Abstract
2:45pm-3:00pm Intermission
3:00pm-3:25pm CINF 29: Visualization and manipulation of Matched Molecular Series for decision support
Noel O'Boyle1 , baoilleach@gmail.com, Roger Sayle1
Abstract| Slides (pdf)
3:25pm-3:50pm CINF 30: Design and characterization of chemical space networks
Martin Vogt2 , martin.vogt@bit.uni-bonn.de, Gerald Maggiora1 , Jürgen Bajorath2
Abstract| Slides (pdf)
3:50pm-4:15pm CINF 31: Interactive web-based tools for navigating the biologically relevant chemical space

Obdulia Rabal1 , orabal@unav.es, Julen Oyarzabal1
Abstract| Slides (pdf)

4:15pm-4:40pm CINF 32: Compact models for compact devices: Visualisation of SAR data using mobile apps
Alex Clark1 , aclark.xyz@gmail.com
Abstract| Slides (pdf)
4:40pm-5:05pm CINF 33: Fast, visual, and compelling analysis of datasets from similarity to SAR
Mike Hartshorn1 , Daniel Ormsby1 , Christoph Mueller1 , Rob Brown2 , rob.brown@dotmatics.com, Jesse Gordon3 , Tamsin Mansley3 , Clare Tudge3
Abstract
5:05pm-5:10pm Concluding Remarks
CINF: Wikipedia and Chemistry: Collaborations in Science and Education 1:00pm - 5:05pm
Sunday, August 16
Room 104A - Boston Convention & Exhibition Center
Ye Li, Martin Walker, Organizing
Ye Li, Martin Walker
Cosponsored by: CHED, Presiding
1:00pm-1:05pm Introductory Remarks
1:05pm-1:25pm CINF 14: Chemistry and Wikipedia: Coverage, evolution, and citations
Elsa Alvaro2 , elsa.alvaro@northwestern.edu, Angel Yanguas-Gil1
Abstract
1:25pm-1:45pm CINF 15: Chemistry collaborations on Wikipedia
Martin Walker1 , walkerma@potsdam.edu
Abstract
1:45pm-2:05pm CINF 16: Improving the knowledge about chemistry: The two leading encyclopedias, Wikipedia and RÖMPP, cooperate in Germany
Guido Herrmann1 , guido.herrmann@thieme.de
Abstract
2:05pm-2:25pm CINF 17: PubChem Wikipedia integration and potential for future collaboration
Jian Zhang1 , jiazhang@ncbi.nlm.nih.gov, Paul Thiessen1 , Asta Gindulyte1 , Evan Bolton1
Abstract
2:25pm-2:45pm CINF 18: Wikipedia and Wiktionary as resources for chemical text mining
Roger Sayle1 , roger@nextmovesoftware.com, Daniel Lowe1
Abstract
2:45pm-3:00pm Intermission
3:00pm-3:20pm CINF 19: Tools and strategies: Incorporating Wikipedia-based assignments into a course

Eryk Salvaggio1 , eryk@wikiedu.org, Jami Mathewson1 , jami@wikiedu.org
Abstract

3:20pm-3:40pm CINF 20: Wikipedia editing in chemistry classrooms: Resonance and gaps between educational needs and Wikipedia community practices
Ye Li1 , liye@umich.edu
Abstract| Slides (pdf)
3:40pm-4:00pm CINF 21: Improving Wikipedia topics, a chemistry outreach activity
Keith Lindblom1 , k_lindblom@acs.org
Abstract
4:00pm-4:20pm CINF 22: Value of the Mediawiki platform for providing content to the chemistry community
Antony Williams12 , tony27587@gmail.com
Abstract
4:20pm-4:40pm CINF 23: Chemical collaborations in the wiki realm
Andy Mabbett1 , mabbetta@rsc.org
Abstract
4:40pm-5:00pm CINF 24: Panel Discussion: Wikipedia and MediaWiki: Collaborations and Education in Chemistry
Ye Li2 , liye@umich.edu, Martin Walker1 , walkerma@potsdam.edu
Abstract
5:00pm-5:05pm Concluding Remarks
CINF: CINF Scholarships for Scientific Excellence: Student Poster Competition 6:30pm - 8:30pm
Sunday, August 16
Lighthouse Blrm 1 - Seaport Hotel and World Trade Center
6:30pm-8:30pm CINF 34: P-OSRA: Polymer Optical Structure Recognition Application

Bryn Reinstadler21 , br6@williams.edu, Hans Horn2
Abstract

6:30pm-8:30pm CINF 35: Withdrawn
6:30pm-8:30pm CINF 36: Knowledge-based approach to the parameterization of small molecule force fields based on crystal structures
Florian Roessler2 , fdr20@cam.ac.uk, Oliver Korb1 , Robert Glen3 , Peter Bond4
Abstract
6:30pm-8:30pm CINF 37: Pilot study of clustering based safety assessment for fragrance ingredients
Jie Shen1 , jshen@rifm.org, Lambros Kromidas1
Abstract
6:30pm-8:30pm CINF 38: Investigation of the endocrine disruption potential of bisphenol A replacement compounds
Hui Wen Ng2 , ng.huiwen33@gmail.com, Roger Perkins2 , Weida Tong2 , Huixiao Hong1
Abstract
6:30pm-8:30pm CINF 39: Chemical alerts and QSAR models based on dynamically-generated annotated linear structural fragments
Darshan Mehta1 , mehta.182@osu.edu, James Rathman1 , Chihae Yang1
Abstract
6:30pm-8:30pm CINF 40: Developing group contributions for predicting transition state structures
Pierre Bhoorasingh1 , bhoorasingh.p@husky.neu.edu, Richard West1
Abstract| Slides (pdf)
6:30pm-8:30pm CINF 41: Changes in scholarly publishing practices in the chemical sciences: A focus on early career chemists
Marianne NOEL1 , noel@ifris.org
Abstract
6:30pm-8:30pm CINF 42: Predicting Tox21 assay outcome by quantitative structure-activity relationship and machine learning methods
Mikyung Lee1 , mikyung.lee11@gmail.com, Dac-Trung Nguyen2 , Ruili Huang2
Abstract
6:30pm-8:30pm CINF 43: Chess-like algorithms behind Chematica's retrosynthetic planning

Sara Szymkuc1 , sara.szymkuc@icho.edu.pl, Ewa Gajewska1 , Tomasz Klucznik1 , Piotr Dittwald1 , Michal Startek3 , Karol Molga1 , Michal Bajczyk1 , Bartosz Grzybowski21
Abstract

6:30pm-8:30pm CINF 44: Retrosynthesis of complex molecules using Chematica
Ewa Gajewska1 , ewa.p.gajewska@gmail.com, Sara Szymkuc1 , Tomasz Klucznik1 , Piotr Dittwald1 , Michal Startek3 , Karol Molga1 , Michal Bajczyk1 , Bartosz Grzybowski21
Abstract
6:30pm-8:30pm CINF 45: Mining chemical databases to obtain knowledge based information of non-covalent interactions

Mathew Koebel1 , mathew.koebel@stlcop.edu, Suman Sirimulla1
Abstract

6:30pm-8:30pm CINF 46: In silico assessment of toxicity endpoints: Case-studies using CORINA Symphony and ChemTunes Studio

Christof Schwab1 , Joerg Marusczyk1 , Aleksey Tarkhov1 , Thomas Kleinoeder1 , Dimitar Hristozov4 , Bruno Bienfait5 , Oliver Sacher1 , James Rathman34 , rathman.1@osu.edu, Chihae Yang24
Abstract

6:30pm-8:30pm CINF 47: Chemogenomics-assisted anti-obesity drug discovery
Rima Hajjo1 , hajjo@email.unc.edu, Alexander Tropsha1 , alex_tropsha@unc.edu
Abstract
CINF: Workflow Tools & Data Pipelining in Drug Discovery 8:00am - 10:20am
Monday, August 17
Room 103 - Boston Convention & Exhibition Center
Erin Davis, Tim Dudgeon, Organizing
Erin Davis, Tim Dudgeon, Presiding
8:00am-8:05am Introductory Remarks
8:05am-8:30am CINF 59: When command line tools meet KNIME: Using the best of the two worlds to support drug discovery teams
Man-Ling Lee1 , man-ling.lee@gmx.net
Abstract| Slides (pdf)
8:30am-8:55am CINF 60: Pipelining in mind: Compound library preprocessing in an interactive workflow
Matthias Hilbig1 , Matthias Rarey1 , rarey@zbh.uni-hamburg.de
Abstract
8:55am-9:20am CINF 61: New web based collaborative environment for cheminformatics workflows
Tim Dudgeon1 , tdudgeon@informaticsmatters.com
Abstract| Slides (pdf)
9:20am-9:30am Intermission
9:30am-9:55am CINF 62: Workflows supporting drug discovery against malaria
Barry Hardy1 , barry.hardy@douglasconnect.com
Abstract
9:55am-10:20am CINF 63: Accessing knowledge and design insights from a fully-annotated kinase-focused compound collection
Natasja Brooijmans1 , nbrooijmans@blueprintmedicines.com
Abstract
CINF: Retrosynthesis, Synthesis Planning, Reaction Prediction: When Will Computers Meet the Needs of the Synthetic Chemist? 9:00am - 11:50am
Monday, August 17
Room 104A - Boston Convention & Exhibition Center
David Evans, Wendy Warr, Organizing
David Evans, Wendy Warr, Presiding
9:00am-9:05am Introductory Remarks
9:05am-9:30am CINF 48: What are the next steps in your synthesis? The Reaxys experience
Juergen Swienty Busch1 , juergen@swienty-busch.de
Abstract
9:30am-9:55am CINF 49: Green chemistry in synthesis planning systems: A role for biocatalysis data and sustainability metrics?
Peter Johnson1 , p.johnson@leeds.ac.uk, Vilmos Valko1 , Anthony Cook23
Abstract
9:55am-10:20am CINF 50: Synthetically accessible virtual inventory (SAVI)
Yuri Pevzner1 , Wolf-Dietrich Ihlenfeldt2 , Marc Nicklaus1 , mn1@helix.nih.gov
Abstract| Slides (pdf)
10:20am-10:35am Intermission
10:35am-11:00am CINF 51: Analyzing success rates of supposedly 'easy' reactions
Roger Sayle1 , roger@nextmovesoftware.com
Abstract| Slides (pdf)
11:00am-11:25am CINF 52: Computer-inspired organic synthesis: Building on success
Jonathan Goodman1 , jmg11@cam.ac.uk
Abstract| Slides (pdf)
11:25am-11:50am CINF 53: Using reaction driven de novo design as a “retrosynthetic” analysis tool
Brian Masek1 , brian.masek@certara.com, Stephan Nagy1 , David Baker1 , Roman Dorfman1 , Farhad Soltanshahi1 , Karen Dubrucq1
Abstract
CINF: Enabling Machines to 'Read' the Chemical Literature: Techniques, Case Studies & Opportunities 9:30am - 11:55am
Monday, August 17
Room 104B - Boston Convention & Exhibition Center
Daniel Lowe, Organizing
Daniel Lowe, Presiding
9:30am-9:35am Introductory Remarks
9:35am-10:00am CINF 54: CHEMDNER-Patents: Automatic recognition of chemical and biological entities in patents

Martin Krallinger2 , Florian Leitner3 , Obdulia Rabal1 , orabal@unav.es, Miguel Vazquez2 , Julen Oyarzabal1 , Alfonso Valencia2
Abstract

10:00am-10:25am CINF 55: SureChEMBL: An open patent chemistry resource
George Papadatos1 , georgep@ebi.ac.uk, Mark Davies1 , Nathan Dedman1 , Anne Hersey1 , John Overington1
Abstract| Slides (pdf)
10:25am-10:50am CINF 56: Deuterogate: Causes and consequences of automated extraction of patent-specified virtual deuterated drugs feeding into PubChem
Christopher Southan1 , cdsouthan@gmail.com
Abstract| Slides (pdf)
10:50am-11:05am Intermission
11:05am-11:30am CINF 57: Evaluating US patent full text documents with chemical ontologies
Lutz Weber1 , lutz.weber@ontochem.com
Abstract
11:30am-11:55am CINF 58: Text-mining to produce large chemistry datasets for community access
Antony Williams2 , tony27587@gmail.com, Daniel Lowe1 , Igor Tetko3 , Carlos Coba4 , Valery Tkachenko2 , Alexey Pshenichnov2 , Ken Karapetyan2
Abstract
CINF: CINFlash: Workflow Tools Lightning Round 10:30am - 12:00pm
Monday, August 17
Room 103 - Boston Convention & Exhibition Center
Erin Davis, Organizing
Erin Davis, Presiding
10:30am-10:35am Introductory Remarks
10:35am-12:00pm CINF 64: CINFlash: Workflow tools lightning round
Erin Davis1 , erinbolstad@gmail.com
Abstract
CINF: Retrosynthesis, Synthesis Planning, Reaction Prediction: When Will Computers Meet the Needs of the Synthetic Chemist? 1:30pm - 4:40pm
Monday, August 17
Room 104A - Boston Convention & Exhibition Center
David Evans, Wendy Warr, Organizing
David Evans, Wendy Warr, Presiding
1:30pm-1:55pm CINF 65: SynTree, chemical synthesis on a PC
John Figueras1 , jjfigueras@gmail.com
Abstract| Slides (pdf)
1:55pm-2:20pm CINF 66: Empowering chemists in synthesis planning – lessons from the evolution of ARChem
Orr Ravitz2 , orr.ravitz@gmail.com, Anthony Cook3 , Zsolt Zsoldos1 , Peter Johnson3
2 John Wiley & Sons, Toronto, Ontario, Canada; 3 School of Chemistry, University of Leeds, Leeds, United Kingdom

Abstract

2:20pm-2:45pm CINF 67: Computer-aided synthesis design (CASD) and forward reaction prediction tools for both idea generation in new synthesis route planning and for de novo molecule design
Valentina Eigner Pitto1 , ve@infochem.de, Fernando Huerta2 , Mike Hutchings1 , Heinz Saller1 , Peter Loew1
Abstract| Slides (pdf)
2:45pm-3:10pm CINF 68: Chematica – the Deep Blue of chemistry
Bartosz Grzybowski12 , nanogrzybowski@gmail.com
Abstract
3:10pm-3:25pm Intermission
3:25pm-3:50pm CINF 69: Reaction mining with condensed graphs of reactions: Problems and perspectives

Alexandre Varnek1 , varnek@unistra.fr
Abstract

3:50pm-4:15pm CINF 70: Assessment of optimal conditions for selective deprotection reactions resulted from analysis of large reaction database
Timur Madzhidov1 , tmadzhidov@gmail.com, Arkadii Lin12 , Igor Antipin1 , Olga Klimchuk2 , Alexandre Varnek2
Abstract
4:15pm-4:40pm CINF 71: Energy refinement of reactive molecular dynamics pathways
Lee-Ping Wang3 , officer.ping@gmail.com, Robert McGibbon4 , Vijay Pande1 , Todd Martinez2
Abstract
CINF: The Growing Impact of Openness in Chemistry: A Symposium in Honor of JC Bradley 1:00pm - 5:50pm
Monday, August 17
Room 103 - Boston Convention & Exhibition Center
Andrew Lang, Antony Williams, Organizing
Andrew Lang, Antony Williams, Presiding
1:00pm-1:05pm Introductory Remarks
1:05pm-1:25pm CINF 78: Contributions of Jean-Claude Bradley to the vision and execution of Open Notebook Science
Antony Williams12 , tony27587@gmail.com, Andrew Lang3
Abstract| Slides (pdf)
1:25pm-1:45pm CINF 79: Making it open: Putting cheminformatics to use against the Ebola virus
Sean Ekins1 , ekinssean@yahoo.com
Abstract
1:45pm-2:05pm CINF 80: Opening up and connecting up antimalarial data: Progress but with caveats

Christopher Southan1 , cdsouthan@gmail.com
Abstract| Slides (pdf)

2:05pm-2:25pm CINF 81: Context of crowdsourcing: A driver of organizational openness?
David Thompson1 , d.c.thompson.00@gmail.com, Jorg Bentzien2
Abstract| Slides (pdf)
2:25pm-2:35pm Intermission
2:35pm-2:55pm CINF 82: Promoting, supporting, and incentivizing openness in scientific research
Sara Bowman1 , sed8n@virginia.edu
Abstract
2:55pm-3:15pm CINF 83: OpenTox - an open community and framework supporting predictive toxicology and safety assessment
Barry Hardy1 , barry.hardy@douglasconnect.com
Abstract
3:15pm-3:35pm CINF 84: Topliss batchwise scheme reviewed in the era of Open Data
Lars Richter2 , Gerhard Ecker1 , gerhard.f.ecker@univie.ac.at
Abstract
3:35pm-3:55pm CINF 85: Anatomy of a chemical reaction: Dissection by machine learning algorithms
Alex Clark1 , aclark.xyz@gmail.com
Abstract
3:55pm-4:15pm CINF 86: Cheminformatics OLCC
Robert Belford4 , rebelford@ualr.edu, David Wild8 , Leah McEwen2 , Antony Williams3 , Stuart Chalk6 , Jennifer Muzyka1 , John Penn7 , Jon Holmes5
Abstract
4:15pm-4:25pm Intermission
4:25pm-4:45pm CINF 87: PubChem project and annotations
Jian Zhang1 , jiazhang@ncbi.nlm.nih.gov, Paul Thiessen1 , Sunghwan Kim1 , Asta Gindulyte1 , Renata Geer1 , Evan Bolton1
Abstract
4:45pm-5:05pm CINF 88: Open Spectral Database: Open data, open code, open concept
Stuart Chalk1 , schalk@unf.edu
Abstract| Slides (pdf)
5:05pm-5:25pm CINF 89: DeepLit WikiHyperGlossary
Michael Bauer1 , mbauer2@uams.edu, Andrew Cornell2 , Dan Berleant3 , Robert Belford2
Abstract| Slides (pdf)
5:25pm-5:45pm CINF 90: Changing landscape of scientific publishing: Open access, open data, and more
Charlotte Hollingworth1 , charlotte.hollingworth@springer.com
Abstract
5:45pm-5:50pm Concluding Remarks
CINF: Enabling Machines to 'Read' the Chemical Literature: Techniques, Case Studies & Opportunities 1:30pm - 4:15pm
Monday, August 17
Room 104B - Boston Convention & Exhibition Center
Daniel Lowe, Organizing
Daniel Lowe, Presiding
1:30pm-1:55pm CINF 72: Identifying chemical species in combustion models
Richard West1 , r.west@neu.edu
Abstract
1:55pm-2:20pm CINF 73: Text mining the chemical literature to find chemicals in context
Tong-Ying Wu1 , tony.wu@linguamatics.com, Andrew Hinton2 , David Milward2
Abstract
2:20pm-2:45pm CINF 74: Unlocking chemical information from tables and legacy articles
Daniel Lowe1 , daniel@nextmovesoftware.com, Roger Sayle1 , Antony Williams2
Abstract| Slides (pdf)
2:45pm-3:00pm Intermission
3:00pm-3:25pm CINF 75: Chemical structure identification and retrieval with OSRA
Igor Filippov2 , igor.v.filippov@gmail.com, Iwona Weidlich1
Abstract| Slides (pdf)
3:25pm-3:50pm CINF 76: P-OSRA: Translating polymer images to text using extensions of open source software
Bryn Reinstadler21 , br6@williams.edu, Hans Horn2
Abstract| Slides (pdf)
3:50pm-4:15pm CINF 77: Practical case studies of the application of CLiDE for the efficient extraction of chemical structures from documents
Aniko Valko1 , Aniko.Valko@keymodule.co.uk, Peter Johnson2
Abstract| Slides (pdf)
CINF: Sci-Mix 8:00pm - 10:00pm
Monday, August 17
Hall C - Boston Convention & Exhibition Center
8:00pm-10:00pm CINF 109: Dark chemical matter: Could 'inactive' compounds be good starting points for drug discovery?

Anne Wassermann1 , anne.wassermann@pfizer.com

8:00pm-10:00pm CINF 118: Chemical Information Sources Wikibook - the open source created by chemical information professionals for chemical information professionals View Session Detail| Slides (pdf)

Charles Huber1 , huber@library.ucsb.edu

8:00pm-10:00pm CINF 128: Scaffold-based analytics: Enabling hit-to-lead decisions by visualizing chemical series linked across large datasets

Deepak Bandyopadhyay1 , Deepak.2.Bandyopadhyay@gsk.com, Constantine Kreatsoulas1 , Pat Brady1 , Genaro Scavello1 , Dac-Trung Nguyen2 , Tyler Peryea2 , Ajit Jadhav2

8:00pm-10:00pm CINF 138: Linking transporter interaction profiles to in vivo side effects

Eleni Kotsampasakou1 , Sylvia Escher3 , Andreas Jurik2 , Harald Sitte4 , Lukas Pezawas5 , Gerhard Ecker1 , gerhard.f.ecker@univie.ac.at

8:00pm-10:00pm CINF 13: Analyzing ToxCast data using nebula (neighbor-edges based and unbiased leverage algorithm)

Huixiao Hong1 , Huixiao.Hong@fda.hhs.gov

8:00pm-10:00pm CINF 149: Data driven multi-object optimization (MOO) in drug design View Session Detail

Shahar Keinan1 , skeinan@cloudpharmaceuticals.com, Elizabeth Hobbs1 , Elizabeth Hatcher-Frush1

8:00pm-10:00pm CINF 160: From QSAR to big data: Developing mechanism-driven predictive models for animal toxicity

Marlene Kim2 , Hao Zhu1 , hao.zhu99@rutgers.edu

8:00pm-10:00pm CINF 166: CIIPro: An online cheminformatics portal for large scale chemical data analysis

Daniel Russo1 , danrusso@scarletmail.rutgers.edu, Wenyi Wang1 , Marlene Kim1 , Daniel Pinolini1 , Hao Zhu12

8:00pm-10:00pm CINF 168: “Graphical abstracts only”: The changing use of periodicals among early career chemists

Marianne NOEL1 , noel@ifris.org

8:00pm-10:00pm CINF 19: Tools and strategies: Incorporating Wikipedia-based assignments into a course

Eryk Salvaggio1 , eryk@wikiedu.org, Jami Mathewson1 , jami@wikiedu.org

8:00pm-10:00pm CINF 31: Interactive web-based tools for navigating the biologically relevant chemical space

Obdulia Rabal1 , orabal@unav.es, Julen Oyarzabal1

8:00pm-10:00pm CINF 34: P-OSRA: Polymer Optical Structure Recognition Application

Bryn Reinstadler21 , br6@williams.edu, Hans Horn2

8:00pm-10:00pm CINF 35: Withdrawn
8:00pm-10:00pm CINF 43: Chess-like algorithms behind Chematica's retrosynthetic planning

Sara Szymkuc1 , sara.szymkuc@icho.edu.pl, Ewa Gajewska1 , Tomasz Klucznik1 , Piotr Dittwald1 , Michal Startek3 , Karol Molga1 , Michal Bajczyk1 , Bartosz Grzybowski21

8:00pm-10:00pm CINF 45: Mining chemical databases to obtain knowledge based information of non-covalent interactions

Mathew Koebel1 , mathew.koebel@stlcop.edu, Suman Sirimulla1

8:00pm-10:00pm CINF 46: In silico assessment of toxicity endpoints: Case-studies using CORINA Symphony and ChemTunes Studio

Christof Schwab1 , Joerg Marusczyk1 , Aleksey Tarkhov1 , Thomas Kleinoeder1 , Dimitar Hristozov4 , Bruno Bienfait5 , Oliver Sacher1 , James Rathman34 , rathman.1@osu.edu, Chihae Yang24

8:00pm-10:00pm CINF 54: CHEMDNER-Patents: Automatic recognition of chemical and biological entities in patents

Martin Krallinger2 , Florian Leitner3 , Obdulia Rabal1 , orabal@unav.es, Miguel Vazquez2 , Julen Oyarzabal1 , Alfonso Valencia2

8:00pm-10:00pm CINF 69: Reaction mining with condensed graphs of reactions: Problems and perspectives

Alexandre Varnek1 , varnek@unistra.fr

8:00pm-10:00pm CINF 80: Opening up and connecting up antimalarial data: Progress but with caveats

Christopher Southan1 , cdsouthan@gmail.com

8:00pm-10:00pm CINF 91: Chemistry enabling Chinese, Japanese, and Korean patents
Daniel Lowe1 , daniel@nextmovesoftware.com, Roger Sayle1
Abstract
8:00pm-10:00pm CINF 94: Non-specificity of drug-target ineractions: Consequences for drug discovery

Gerald Maggiora12 , gerry.maggiora@gmail.com, Vijay Gokhale3

CINF: Herman Skolnik Award Symposium 8:00am - 12:00pm
Tuesday, August 18
Room 104A - Boston Convention & Exhibition Center
Jürgen Bajorath, Veerabahu Shanmugasundaram, Organizing
Veerabahu Shanmugasundaram
Cosponsored by: COMP and MEDI
Financially supported by: Pfizer, Presiding
8:00am-8:05am Introductory Remarks
8:05am-8:45am CINF 92: Withdrawn
8:45am-9:25am CINF 93: Paradigm which permits the parsing of information content arising from receptor-independent ligand activity models and receptor-dependent activity models
Anton Hopfinger1 , hopfingr@unm.edu
Abstract
9:25am-10:05am CINF 94: Non-specificity of drug-target ineractions: Consequences for drug discovery

Gerald Maggiora12 , gerry.maggiora@gmail.com, Vijay Gokhale3
Abstract

10:05am-10:45am CINF 95: Molecular similarity approaches in chemoinformatics: Early history and bibliometric analysis
Peter Willett1 , p.willett@sheffield.ac.uk
Abstract
10:45am-11:00am Intermission
11:00am-11:30am CINF 96: Generative topographic mapping: Universal tool for chemical space analysis
Alexandre Varnek1 , varnek@unistra.fr
Abstract
11:30am-12:00pm CINF 97: Development of a knowledge-generating platform driven by big data in drug discovery through production processes
Kimito Funatsu1 , funatsu@chemsys.t.u-tokyo.ac.jp
Abstract
CINF: Scientific Integrity: Can We Rely on the Published Scientific Literature? 9:00am - 12:25pm
Tuesday, August 18
Room 104B - Boston Convention & Exhibition Center
Judith Currano, William Town, Organizing
William Town
Cosponsored by: COMSCI, ETHC and PROF, Presiding
9:00am-9:05am Introductory Remarks
9:05am-9:30am CINF 98: Integrity, ethics, and trust in scientific research literature
Christopher Leonard1 , christopher.j.leonard@gmail.com
Abstract
9:30am-9:55am CINF 99: Policy making at the American Chemical Society: Developing a statement on scientific integrity
Sarah Cooney1 , sarah_cooney@bat.com, Christopher Proctor1 , christopher_proctor@bat.com
Abstract
9:55am-10:20am CINF 100: Publishability
Martin Hicks1 , mhicks@beilstein-institut.de
Abstract
10:20am-10:35am Intermission
10:35am-11:00am CINF 101: What is the role of peer review in protecting the integrity of scientific research?
Na Qin1 , qinna@msu.edu
Abstract
11:00am-11:25am CINF 102: Open, network-based answer to the reproducibility crisis: The ScienceOpen peer review concept
Stephanie Dawson1 , stephanie.dawson@scienceopen.com
Abstract| Slides (pdf)
11:25am-11:50am CINF 103: Managing new threats to the integrity of the scientific literature
Judith Currano1 , currano@pobox.upenn.edu, Kenneth Foster2
Abstract
11:50am-11:55am Concluding Remarks
CINF: Herman Skolnik Award Symposium 1:00pm - 5:00pm
Tuesday, August 18
Room 104A - Boston Convention & Exhibition Center
Jürgen Bajorath, Veerabahu Shanmugasundaram, Organizing
Veerabahu Shanmugasundaram
Cosponsored by: COMP, COMP, MEDI and MEDI
Financially supported by: Pfizer, Presiding
1:00pm-1:30pm CINF 104: Enabling drug discovery by computational molecular design
Gisbert Schneider1 , gisbert@ethz.ch, Petra Schneider1
Abstract
1:30pm-2:00pm CINF 105: Integrating public data sources into the drug discovery workflow
Patrick Walters1 , pat_walters@vrtx.com, Alex Aronov1 , Brian Goldman1 , Jun Feng2 , Brian McClain2 , Lidio Meireles2 , Hsin-Pei Shih2 , Jonathan Weiss2
Abstract
2:00pm-2:30pm CINF 106: Going beyond R-group tables: Close-in analog prioritization using neighborhood information derived from SAR matrices
Liying Zhang1 , Kjell Johnson1 , Jeremy Starr1 , Chris Poss1 , Jared Milbank1 , Max Kuhn1 , Veerabahu Shanmugasundaram1 , Veerabahu.Shanmugasundaram@pfizer.com
Abstract
2:30pm-2:45pm Intermission
2:45pm-3:15pm CINF 107: AnalogExplorer: A new method for graphical analysis of analog series and associated structure−activity relationship information
Ye Hu1 , pauline810805@googlemail.com
Abstract| Slides (pdf)
3:15pm-3:45pm CINF 108: How many fingers does a compound have? The various ways to define molecular similarity
Eugen Lounkine1 , lounkine@gmail.com
Abstract| Slides (pdf)
3:45pm-4:15pm CINF 109: Dark chemical matter: Could 'inactive' compounds be good starting points for drug discovery?

Anne Wassermann1 , anne.wassermann@pfizer.com
Abstract

4:15pm-4:45pm CINF 110: Complexity and heterogeneity of data for chemical information science
Jürgen Bajorath1 , bajorath@bit.uni-bonn.de
Abstract
4:45pm-5:00pm Awards Presentation
CINF: Scientific Integrity: Can We Rely on the Published Scientific Literature? 1:30pm - 5:20pm
Tuesday, August 18
Room 104B - Boston Convention & Exhibition Center
Judith Currano, William Town, Organizing
Judith Currano
Cosponsored by: COMSCI, ETHC and PROF, Presiding
1:30pm-1:35pm Introductory Remarks
1:35pm-2:00pm CINF 111: Toward a more reproducible corpus of scientific literature
Cesar Berrios1 , cesar.berrios-otero@f1000.com
Abstract
2:00pm-2:25pm CINF 112: Extraordinary public access to scientific evidence in the FDA modified risk tobacco product process
James Solyst1 , jim.solyst@smna.com
Abstract
2:25pm-2:50pm CINF 113: Validation and fraud in small-molecule crystallography
Sean Conway1 , sc@iucr.org
Abstract
2:50pm-3:15pm CINF 114: Scientific integrity: A crystallographic perspective
Ian Bruno1 , bruno@ccdc.cam.ac.uk
Abstract| Slides (pdf)
3:15pm-3:30pm Intermission
3:30pm-3:55pm CINF 115: Ways publishers help, maintain, and support responsible research
Raymond Boucher1 , rboucher@wiley.com
Abstract
3:55pm-4:20pm CINF 116: Integrity, trust, and reproducibility: How scientific publishers can contribute
Guido Herrmann1 , guido.herrmann@thieme.de
Abstract
4:20pm-4:45pm CINF 117: The write stuff – scientific integrity and publishing
Jamie Humphrey2 , humphreyj@rsc.org, Richard Kidd1 , kiddr@rsc.org
Abstract
4:45pm-4:50pm Concluding Remarks
CINF: Computational Toxicology: From QSAR Models to Adverse Outcome Pathways 8:15am - 11:35am
Wednesday, August 19
Room 103 - Boston Convention & Exhibition Center
Mohamed AbdulHameed, Organizing
Mohamed AbdulHameed
Cosponsored by: AGRO, COMP, ENVR and MEDI, Presiding
8:15am-8:20am Introductory Remarks
8:20am-8:40am CINF 132: Using mode-of-action (MOA) data to guide the development of local quantitative structure-activity relationship (QSAR) models for molecular and early cellular events in an adverse outcome pathway (AOP)
Jay Tunkel1 , tunkel@srcinc.com, Julie Melia1 , Kelly Salinas1 , Laura Morlacci1 , Jennifer Rhoades1 , Mary Kawa1 , Catherine Rudisill1 , Heather Carlson-Lynch1
Abstract
8:40am-9:00am CINF 133: QSAR models could replace LLNA test for predicting human skin sensitization potential of chemicals
Vinicius Alves2 , viniciusm.alves@gmail.com, Rodolpho Braga2 , Eugene Muratov4 , murik@email.unc.edu, Denis Fourches5 , Nicole Kleinstreuer6 , Judy Strickland6 , Carolina Andrade1 , Alexander Tropsha3 , alex_tropsha@unc.edu
Abstract
9:00am-9:20am CINF 134: Assessing skin sensitization potential by combining AOP-informed chemotype alerts, QSAR models, and in vitro biological assay data
James Rathman34 , rathman.1@osu.edu, Chihae Yang24 , Aleksandra Mostrag-Szlichtyng4 , Bruno Bienfait2 , Joerg Marusczyk2 , Christof Schwab1
Abstract
9:20am-9:40am CINF 135: Using OpenTox to map toxicity data to adverse outcome pathways
Barry Hardy1 , barry.hardy@douglasconnect.com
Abstract
9:40am-10:00am CINF 136: Cheminformatic tools in support of pharmacokinetics and ADME profiling
Michael Goldsmith1 , r.goldsmith@chemcomp.com, Daniel Chang2
Abstract
10:00am-10:15am Intermission
10:15am-10:35am CINF 137: Predicting off target profiles using local 3D QSAR models generated 'on the fly'
Brian Masek1 , brian.masek@certara.com, Alexander Steudle1 , Lei Wang1 , Bernd Wendt1
Abstract
10:35am-10:55am CINF 138: Linking transporter interaction profiles to in vivo side effects

Eleni Kotsampasakou1 , Sylvia Escher3 , Andreas Jurik2 , Harald Sitte4 , Lukas Pezawas5 , Gerhard Ecker1 , gerhard.f.ecker@univie.ac.at
Abstract

10:55am-11:15am CINF 139: Enhancing structural alerts for toxicity with mechanism-based metabolism and reactivity models
S. Joshua Swamidass2 , swamidass@wustl.edu, Tyler Hughes2 , Grover Miller1
Abstract
11:15am-11:35am CINF 140: Toxicity biomarker identification and drug repurposing using gene co-expression modules
Gregory Tawa2 , gtawa@hotmail.com, Mohamed AbdulHameed1 , Danielle Ippolito3 , kamal kumar1 , John Lewis3 , Jonathan Stallings3 , Anders Wallqvist1
Abstract
CINF: Find the Needle in a Haystack: Mining Data from Large Chemical Spaces 8:30am - 11:50am
Wednesday, August 19
Room 104B - Boston Convention & Exhibition Center
David Deng, Organizing
David Deng, Presiding
8:30am-8:35am Introductory Remarks
8:35am-9:05am CINF 126: Frequency of activity cliffs and distribution over different potency ranges
Dagmar Stumpfe1 , stumpfe@bit.uni-bonn.de, Dilyana Dimova1 , Jürgen Bajorath1
Abstract
9:05am-9:35am CINF 127: Random indexing for comparing path-based chemical fingerprints
Patrick Devaney2 , p.devaney@formatherapeutics.com, David Lancia2 , Jared Milbank2 , Mary Bradley1
Abstract
9:35am-10:05am CINF 128: Scaffold-based analytics: Enabling hit-to-lead decisions by visualizing chemical series linked across large datasets

Deepak Bandyopadhyay1 , Deepak.2.Bandyopadhyay@gsk.com, Constantine Kreatsoulas1 , Pat Brady1 , Genaro Scavello1 , Dac-Trung Nguyen2 , Tyler Peryea2 , Ajit Jadhav2
Abstract| Slides (pdf)

10:05am-10:20am Intermission
10:20am-10:50am CINF 129: Resolving cryptic needles to molecular structures: The GtoPdb experience
Christopher Southan1 , cdsouthan@gmail.com, Adam Pawson1 , Joanna Sharman1 , Helen Benson1 , Elena Faccenda1
Abstract| Slides (pdf)
10:50am-11:20am CINF 130: Current and future developments of Markush technology in drug discovery
David Deng1 , ddeng@chemaxon.com, Árpád Figyelmesi1
Abstract
11:20am-11:45am CINF 131: GPU-accelerated virtual screening: Rationale, challenges, and case studies
Olexandr Isayev1 , olexandr@olexandrisayev.com, Denis Fourches2
Abstract
11:45am-11:50am Concluding Remarks
CINF: Chemical Information Skills: The Essential Toolkit for Chemical Research— A Joint CINF-CSA Trust Symposium 9:00am - 12:40pm
Wednesday, August 19
Room 104A - Boston Convention & Exhibition Center
Grace Baysinger, Jonathan Goodman, Organizing
Grace Baysinger, Jonathan Goodman
Financially supported by: CSA Trust, Presiding
9:00am-9:05am Introductory Remarks
9:05am-9:25am CINF 118: Chemical Information Sources Wikibook - the open source created by chemical information professionals for chemical information professionals View Session Detail

Charles Huber1 , huber@library.ucsb.edu
Abstract| Slides (pdf)

9:25am-9:45am CINF 119: Soft skills of chemical research: Academic integrity and research ethics
Donna Wrublewski1 , dtwrub@caltech.edu, Michelle Leonard2 , Amy Buhler2 , Neelam Bharti2 , neelambh@ufl.edu
Abstract
9:45am-10:05am CINF 120: Integrating bibliographic management tools in chemical information literacy instruction
Svetla Baykoucheva1 , sbaykouc@umd.edu, Joseph Houck2
Abstract| Slides (pdf)
10:05am-10:25am CINF 121: Replacing the traditional graduate chemistry literature seminar with a chemical information literacy course
Vincent Scalfani3 , vfscalfani@ua.edu, Stephen Woski1 , Patrick Frantom2
Abstract| Slides (pdf)
10:25am-10:40am Intermission
10:40am-11:00am CINF 122: Chemical information skills: A searcher’s perspective
Elaine Cheeseman1 , echeesema@cas.org
Abstract
11:00am-11:20am CINF 123: Withdrawn
11:20am-11:40am CINF 124: Patents - the essential multifunctional tool for science, business, and intellectual property information
Edlyn Simmons1 , edlyns@earthlink.net
Abstract
11:40am-12:00pm CINF 125: Career information resources for graduate students and postdocs
Grace Baysinger1 , graceb@stanford.edu
Abstract
CINF: Find the Needle in a Haystack: Mining Data from Large Chemical Spaces 1:00pm - 4:30pm
Wednesday, August 19
Room 104B - Boston Convention & Exhibition Center
David Deng, Organizing
David Deng, Presiding
1:00pm-1:05pm Introductory Remarks
1:05pm-1:30pm CINF 149: Data driven multi-object optimization (MOO) in drug design View Session Detail

Shahar Keinan1 , skeinan@cloudpharmaceuticals.com, Elizabeth Hobbs1 , Elizabeth Hatcher-Frush1
Abstract

1:30pm-1:55pm CINF 150: Multiobjective transformation based de novo design: A case study of surfactants
Christos Kannas1 , chriskannas@gmail.com, Warren Read23 , Noel Ruddock3 , Martyn Fletcher4 , Tom Jackson4 , Robert Stevens2 , Jerry Winter3 , Peter Willett1 , Val Gillet1
Abstract| Slides (pdf)
1:55pm-2:20pm CINF 151: Mapping chemical data with Diversity Genie
Igor Filippov2 , igor.v.filippov@gmail.com, Iwona Weidlich1
Abstract| Slides (pdf)
2:20pm-2:30pm Intermission
2:30pm-2:55pm CINF 152: Extraction of structure-activity relationship information from activity cliff clusters
Dilyana Dimova1 , dimova@bit.uni-bonn.de, Dagmar Stumpfe1 , Jürgen Bajorath1
Abstract| Slides (pdf)
2:55pm-3:25pm CINF 153: Withdrawn
3:25pm-3:35pm Intermission
3:35pm-4:00pm CINF 154: Drug discovery tool pipeline - the best of all worlds
Carsten Detering1 , detering@biosolveit.com
Abstract
4:00pm-4:25pm CINF 155: 3D characteristics of efficient protein-protein interactions inhibitors: A big data analysis
Melaine KUENEMANN12 , melaine.kuenemann@univ-paris-diderot.fr, Laura M. L. Bourbon12 , Céline M. Labbé12 , Bruno O. Villoutreix12 , Olivier Sperandio12
Abstract
4:25pm-4:30pm Concluding Remarks
CINF: Chemical Information Skills: The Essential Toolkit for Chemical Research— A Joint CINF-CSA Trust Symposium 1:30pm - 5:15pm
Wednesday, August 19
Room 104A - Boston Convention & Exhibition Center
Grace Baysinger, Jonathan Goodman, Organizing
Grace Baysinger, Jonathan Goodman
Financially supported by: CSA Trust, Presiding
1:30pm-1:35pm Introductory Remarks
1:35pm-1:55pm CINF 141: So I have an SD File...what do I do next?
Rajarshi Guha1 , rajarshi.guha@gmail.com, Noel O'Boyle2 , baoilleach@gmail.com
Abstract| Slides (pdf)
1:55pm-2:15pm CINF 142: Chemical literacy for the ages: Essential skills in 2D chemical representation
Leah McEwen1 , lrm1@cornell.edu, Evan Hepler-Smith2
Abstract| Slides (pdf)
2:15pm-2:35pm CINF 143: From lab to the libraries: A new journey
Neelam Bharti1 , neelambh@ufl.edu
Abstract
2:35pm-2:55pm CINF 144: Experiments with chemists and information
Jonathan Goodman1 , jmg11@cam.ac.uk
Abstract| Slides (pdf)
2:55pm-3:10pm Intermission
3:10pm-3:30pm CINF 145: ChemData: A web application for learning chemical informatics
Stuart Chalk1 , schalk@unf.edu
Abstract| Slides (pdf)
3:30pm-3:50pm CINF 146: Improving geographically distributed research with real time collaboration
Andras Stracz1 , astracz@chemaxon.com, Aurora Costache2
Abstract| Slides (pdf)
3:50pm-4:10pm CINF 147: Chemical research toolkit: An end-to-end solution
Joshua Bishop1 , josh.bishop@perkinelmer.com, Phil McHale1 , Pierre Morieux1
Abstract
4:10pm-4:30pm CINF 148: ELN, RegMol and inventory: From synthesis to registration to inventory
Rajeev Hotchandani1 , hotchandani@yahoo.com
Abstract
4:30pm-4:35pm Concluding Remarks
CINF: Computational Toxicology: From QSAR Models to Adverse Outcome Pathways 1:30pm - 5:10pm
Wednesday, August 19
Room 103 - Boston Convention & Exhibition Center
Mohamed AbdulHameed, Organizing
Mohamed AbdulHameed
Cosponsored by: AGRO, COMP, ENVR and MEDI, Presiding
1:30pm-1:35pm Introductory Remarks
1:35pm-1:55pm CINF 156: Differential network analysis of chemical-mediated cancer induction
Francesca Mulas1 , fra.mulas@gmail.com, Daniel Gusenleitner1 , gusef@bu.edu, Stefano Monti12 , smonti@bu.edu
Abstract
1:55pm-2:15pm CINF 157: Massively orthogonal search engine for mechanism of action and toxicity studies
Douglas Selinger2 , douglas.selinger@novartis.com, Varun Shivashankar1 , Mustapha Larbaoui3 , Igor Mendelev1 , Michael Steeves1 , Stephen Litster1 , Philippe Marc3
Abstract| Slides (pdf)
2:15pm-2:35pm CINF 158: Combining predicted biological descriptors with chemical descriptors affords reliable hybrid QSAR models of rodent carcinogenicity
Regina Politi1 , reginap@email.unc.edu, Stephen Capuzzi1 , Sherif Farag1 , Alexander Tropsha1
Abstract
2:35pm-2:55pm CINF 159: Mining big datasets to create and validate machine learning models
Alex Clark2 , Sean Ekins1 , ekinssean@yahoo.com
Abstract
2:55pm-3:15pm CINF 160: From QSAR to big data: Developing mechanism-driven predictive models for animal toxicity

Marlene Kim2 , Hao Zhu1 , hao.zhu99@rutgers.edu
Abstract

3:15pm-3:30pm Intermission
3:30pm-3:50pm CINF 161: ChEMBL database and its application in toxicity assessment
Patricia Bento1 , patricia@ebi.ac.uk
Abstract
3:50pm-4:10pm CINF 162: Modeling ABC transporters as potential DILI targets
Matthew Segall1 , matthew.d.segall@gmail.com, Peter Hunt2 , Jon Tyzack2
Abstract| Slides (pdf)
4:10pm-4:30pm CINF 163: Addressing a key hurdle in translational research: Predicting mouse liver microsomal stability using machine learning
Alexander Perryman2 , alp168@njms.rutgers.edu, Sean Ekins13 , joel Freundlich42
Abstract
4:30pm-4:50pm CINF 164: Using supervised Latent Direchlet Allocation for structure-activity relation modeling in Tox21 2014 data challenge
Iwona Weidlich1 , iweidlic@gmail.com, Igor Filippov2
Abstract| Slides (pdf)
4:50pm-5:10pm CINF 165: Cheminformatics-based signal boosting for predicting drug adverse events
Andrew Fant1 , Andrew.Fant@fda.hhs.gov, Naomi Kruhlak1 , Keith Burkhart1
Abstract
CINF: General Papers 9:00am - 11:30am
Thursday, August 20
Room 104A - Boston Convention & Exhibition Center
Erin Davis, Organizing
Erin Davis, Presiding
9:00am-9:30am CINF 166: CIIPro: An online cheminformatics portal for large scale chemical data analysis

Daniel Russo1 , danrusso@scarletmail.rutgers.edu, Wenyi Wang1 , Marlene Kim1 , Daniel Pinolini1 , Hao Zhu12
Abstract| Slides (pdf)

9:30am-10:00am CINF 167: Improving virtual screening performance through identification of molecular descriptor features sensitive to specific biological activities
Martin Vogt1 , martin.vogt@bit.uni-bonn.de, Jürgen Bajorath1
Abstract| Slides (pdf)
10:00am-10:30am CINF 168: “Graphical abstracts only”: The changing use of periodicals among early career chemists

Marianne NOEL1 , noel@ifris.org
Abstract

10:30am-11:00am CINF 169: QSPR/QSAR studies of antifouling/fouling-release surface coatings containing quaternary ammonium salts
Farukh Jabeen3 , farukh.jabeen@ndsu.edu, Bakhtiyor Rasulev2 , Martin Ossowski2 , Bret Chisholm1 , Shane Stafslien1 , Philip Boudjouk4
Abstract
CINF: General Papers 1:00pm - 3:00pm
Thursday, August 20
Room 104A - Boston Convention & Exhibition Center
Erin Davis, Organizing
Erin Davis, Presiding
1:00pm-1:30pm CINF 170: Experimental chemoinformatics study of tautomerism of commercial screening samples
Laura Guasch1 , lguasch@helix.nih.gov, Marc Nicklaus1
Abstract
1:30pm-2:00pm CINF 171: Which kinase to hit in NCI-60? From a selectivity problem to a multitarget solution
Oscar Méndez Lucio2 , oscarmen@comunidad.unam.mx, Aakash Chavan Ravindranath2 , Qurrat Ul Ain2 , Kristian Birchall3 , Chido Mpamhanga3 , Stefan Knapp1 , Andreas Bender2
Abstract
2:00pm-2:30pm CINF 172: HackaMol: An object-oriented Modern Perl library for molecular hacking on multiple scales
Demian Riccardi1 , demianriccardi@gmail.com
Abstract
2:30pm-3:00pm CINF 173: Programmatic access to chemical information in PubChem
Sunghwan Kim1 , kimsungh@ncbi.nlm.nih.gov, Paul Thiessen1 , Evan Bolton1 , Stephen Bryant1
Abstract| Slides (pdf)

Cosponsored Symposia

COMP: Best in Class Computational Software by Integration 8:00am - 12:00pm
Sunday, August 16
Room 156B - Boston Convention & Exhibition Center
Alberto Gobbi, Patrick Walters, Organizing
Alberto Gobbi, Patrick Walters
Cosponsored by: CINF, Presiding
8:00am-8:30am COMP 17: Integrated suite of modeling tools that empower scientists in structure- and property-based drug design
JW Feng1 , jw.a.feng@gmail.com
8:30am-9:00am COMP 18: AIDEAS: An integrated cheminformatics solution
Rishi Gupta1 , rishirg@yahoo.com
9:00am-9:30am COMP 19: Autocorrelator v2.0: Adapting for a resource limited environment
Matthew Lardy1 , mlardy@gmail.com
9:30am-10:00am COMP 20: What's old is new again: Cheminformatics and the ‘modern’ web
Paul Watson1 , pwatson@arenapharm.com
10:00am-10:15am Intermission
10:15am-10:45am COMP 21: Developing an integrated software ecosystem at Merck
Scott Johnson1 , sajohn2@gmail.com
10:45am-11:15am COMP 22: Pharmit: Bring virtual screening to your browser
David Koes1 , dkoes@pitt.edu
11:15am-11:45am COMP 23: Building an integrated information environment for drug discovery
Jonathan Weiss1 , jonathan_weiss@vrtx.com, Guy Bemis2 , Carlos Faerman1 , Jun Feng1 , Brian Goldman3 , Xiaodan Zhang1 , Patrick Walters1
11:45am-12:00pm Panel Discussion
COMP: Integrated Approaches in Structure-Based Drug Design 8:00am - 12:00pm
Sunday, August 16
Room 156A - Boston Convention & Exhibition Center
Veerabahu Shanmugasundaram, Felix Vajdos, Organizing
Veerabahu Shanmugasundaram, Felix Vajdos
Cosponsored by: CINF and MEDI
Financially supported by: Pfizer, Presiding
8:00am-8:05am Introductory Remarks
8:05am-8:45am COMP 5: Wscore:integration of active site water structure into an empirical scoring function for calculating protein-ligand binding affinity
Richard Friesner1 , rich@chem.columbia.edu
8:45am-9:20am COMP 6: Water, thermodynamics, and drugs, oh my
Eric Manas1 , eric.manas@gmail.com, Alan Graves2
9:20am-9:55am COMP 7: Discovery and optimisation of a series of potent and selective Pan-Trk ligands
Sarah Skerratt1 , sarah.skerratt@pfizer.com
9:55am-10:10am Intermission
10:10am-10:50am COMP 8: In silico identification of Nav 1.7 inhibitors – building a homology model (Part I) and structure-based virtual screening (Part II)
Daniel La1 , daniel.la@amgen.com
10:50am-11:25am COMP 9: Using computational chemistry to drive design in the discovery of a potent, selective, brain penetrant and in vivo active LRRK2 kinase inhibitor
Bethany Kormos1 , bkormos@gmail.com, Jaclyn Henderson1 , Matthew Hayward2 , Karen Coffman2 , Jayasankar Jasti2 , Ravi Kurumbail2 , Travis Wager1 , Patrick Verhoest1 , Stephen Noell2 , Paul Galatsis1
11:25am-12:00pm COMP 10: Decision support for drug discovery: Some recent advances
Mark Murcko12 , mark_murcko@comcast.net
COMP: Integrated Approaches in Structure-Based Drug Design 1:30pm - 5:30pm
Sunday, August 16
Room 156A - Boston Convention & Exhibition Center
Veerabahu Shanmugasundaram, Felix Vajdos, Organizing
Veerabahu Shanmugasundaram, Felix Vajdos
Cosponsored by: CINF and MEDI
Financially supported by: Pfizer, Presiding
1:30pm-1:35pm Introductory Remarks
1:35pm-2:15pm COMP 42: Structure, enzymology, and biophysical characterization of a Jak3-Type II inhibitor complex
Felix Vajdos1 , fvajdos@gmail.com
2:15pm-2:50pm COMP 43: Structure and computationally guided design of potent non-nucleoside inhibitors with improved pharmacological properties that target HIV reverse transcriptase and drug-resistant variants
Karen Anderson1 , karen.anderson@yale.edu
2:50pm-3:25pm COMP 44: The devil is in the detail – two short stories on using direct binding data in lead optimization
Uli Schmitz1 , uli.schmitz@gilead.com, Jayaraman Chandrasekhar1 , Anita Niedziela-Majka1 , Roman Sakowicz1 , Sarah Boyce2 , Chris Higgs2 , Woody Sherman2 , Eric Lansdon1
3:25pm-3:40pm Intermission
3:40pm-4:20pm COMP 45: Transition state structure in the design of drug candidates
Peter C. Tyler2 , Gary B. Evans2 , Richard Furneaux2 , Vern Schramm1 , vern.schramm@einstein.yu.edu
4:20pm-4:55pm COMP 46: Using Ensemble-Docking and NMR constraints to generate high quality models of antagonist-bound HDM2 complexes
Xavier Fradera1 , xavier.fradera@merck.com
4:55pm-5:30pm COMP 47: Structure activity relationships of nuclear receptor, GPCR and kinase modulators revealed with differential HDX
Patrick Griffin1 , pgriffin@scripps.edu
PRES: 21st Century Chemistry Education: Formal and Informal 1:30pm - 5:00pm
Sunday, August 16
Room 158 - Boston Convention & Exhibition Center
George Bodner, Ingrid Montes, Organizing
Ingrid Montes
Cosponsored by: AGRO, CARB, CHAS, CHED, CINF, COLL, ENFL, PROF, SOCED and WCC, Presiding
1:30pm-1:40pm Introductory Remarks
1:40pm-2:10pm PRES 48: A community for teachers of chemistry by teachers of chemistry
Barbara Sitzman1 , sitzman@usc.edu
2:10pm-2:40pm PRES 49: Young chemists in action: The benefits of informal chemistry education
Sally Mitchell1 , sbmitchell2@gmail.com
2:40pm-3:10pm PRES 50: Promoting excellence in chemistry teaching through in-service professional development
Jesse Bernstein1 , bernsteinj@miamicountryday.org
3:10pm-3:20pm Intermission
3:20pm-3:50pm PRES 51: Making connections: Mentoring, networking, and presenting makes a difference for us and others as educators
Laura Slocum1 , leslocum621@gmail.com
3:50pm-4:20pm PRES 52: Teacher-tested, but student-blackbox online professional development for chemistry teachers
William Hunter1 , whunter@ilstu.edu
4:20pm-4:50pm PRES 53: Engaging researchers and students as partners in education and outreach
Carol Alpert1 , calpert@mos.org
4:50pm-5:00pm Concluding Remarks
PRES: 21st Century Chemistry Education: Formal and Informal 8:30am - 12:00pm
Monday, August 17
Room 158 - Boston Convention & Exhibition Center
George Bodner, Ingrid Montes, Organizing
George Bodner
Cosponsored by: AGRO, CARB, CHAS, CHED, CINF, COLL, ENFL, PROF, SOCED and WCC, Presiding
8:30am-8:40am Introductory Remarks
8:40am-9:10am PRES 59: Inspiring and motivating chemistry learning through visualization and rich contexts
Peter Mahaffy1 , peter.mahaffy@kingsu.ca
9:10am-9:40am PRES 60: Strategies to effectively incorporate learner-centered instruction into chemistry service courses
Maria Oliver-Hoyo1 , maria_oliver@ncsu.edu
9:40am-10:10am PRES 61: Opportunities of formal and informal chemistry education at the two-year college
Amina El-Ashmawy1 , ael-ashmawy@collin.edu
10:10am-10:20am Intermission
10:20am-10:50am PRES 62: Encouraging diversity in the chemical sciences
Carlos Gutierrez1 , cgutier@exchange.calstatela.edu
10:50am-11:20am PRES 63: Informal STEM education: Theory to outcome
Matthew Miller1 , matt.miller@sdstate.edu
11:20am-11:50am PRES 64: Overcoming popular myths about education
George Bodner1 , gmbodner@purdue.edu
11:50am-12:00pm Concluding Remarks
CHAS: Current Topics in Chemical Safety Information 9:00am - 11:30am
Tuesday, August 18
Waterfront 1A/1B - Seaport Hotel and World Trade Center
Leah McEwen, Ralph Stuart, Organizing
Leah McEwen, Ralph Stuart
Cosponsored by: AGFD, CCS, CHED and CINF, Presiding
9:00am-9:05am Introductory Remarks
9:05am-9:25am CHAS 22: Organizing chemical information to support lab safety
Ralph Stuart2 , secretary@dchas.org, Leah McEwen1
9:25am-9:45am CHAS 23: Keeping your kids away from poisonous chemicals: Chemical safety in the household
Na Qin1 , qinna@msu.edu
9:45am-10:05am CHAS 24: Updating NFPA 45: Fire protection for laboratories using chemicals
Laura Montville1 , lmontville@nfpa.org
10:05am-10:25am CHAS 25: Blueprint for successful chemical management at Yale’s West Campus
Christopher Incarvito1 , chris.incarvito@yale.edu, Kimberly Heard1
10:25am-10:40am Intermission
10:40am-11:00am CHAS 26: Chemistry lab safety information resources for academic user
Grace Baysinger1 , graceb@stanford.edu
11:00am-11:20am CHAS 27: Teaching future chemists how to create meaningful risk assessment tools
Samuella Sigmann1 , sigmannsb@appstate.edu
11:20am-11:30am Panel Discussion
CHAS: Current Topics in Chemical Safety Information 1:30pm - 5:00pm
Tuesday, August 18
Waterfront 1A/1B - Seaport Hotel and World Trade Center
Leah McEwen, Ralph Stuart, Organizing
Leah McEwen, Ralph Stuart
Cosponsored by: CCS, CHED and CINF, Presiding
1:30pm-1:50pm CHAS 28: Designing a hazard and risk assessment protocol for undergraduate instruction and use
David Finster1 , dfinster@wittenberg.edu
1:50pm-2:10pm CHAS 29: Experience with data handling in large chemical databases
Neal Langerman1 , neal@chemical-safety.com
2:10pm-2:30pm CHAS 30: Ensuring that lessons learned are not forgotten: Leveraging ELN to transform the safety paradigm
Mark Manfredi1 , mark.manfredi@bms.com, Ramesh Durvasula1 , William Bullock2 , Bob Cavallaro1 , Carol Mcnab1 , Matthias Nolte1 , Dana Vanderwall1
2:30pm-2:50pm CHAS 31: Encoding reactive chemical hazards and incompatibilities in an alerting system
John May1 , john@nextmovesoftware.com, Roger Sayle1
2:50pm-3:05pm Panel Discussion
3:05pm-3:20pm Intermission
3:20pm-3:40pm CHAS 32: Biological and ecological toxicity of engineered nanomaterials
Ian Gunsolus1 , Tian Qiu1 , Vivian Feng1 , Christy Haynes1 , chaynes@umn.edu
3:40pm-4:00pm CHAS 33: eNanoMapper: A database and ontology framework for nanomaterials design and safety assessment
Barry Hardy1 , barry.hardy@douglasconnect.com, Egon Willighagen3 , Janna Hastings2 , Markus Hegi1 , Nina Jeliazkova4 , Haralambos Sarimveis5
4:00pm-4:20pm CHAS 34: Data, data everywhere, nor any bit processable: Opportunities for amalgamating and opening up chemical data and information relevant to hazard recognition and safety planning
Jian Zhang2 , Paul Thiessen2 , Gang Fu2 , Evan Bolton2 , bolton@ncbi.nlm.nih.gov, Leah McEwen1
4:20pm-4:40pm CHAS 35: It's all in how you do it: Annotating process conditions in laboratory chemical hazard recognition and risk management
Leah McEwen1 , lrm1@cornell.edu, Ye Li2
4:40pm-5:00pm Panel Discussion