Technical Program Listing

ACS Chemical Information Division (CINF)
248th ACS National Meeting, Fall 2014
San Francisco, CA (August 10-14, 2014)

CINF Symposia

E. Bolstad, Program Chair

[Created Fri Jul 25 2014, Subject to Change]

Sunday, August 10, 2014

Nature's Second Act: Revisiting Natural Products - AM Session
Palace Hotel
Room: Marina
Roger Schenck, Organizers
Roger Schenck, Presiding
9:40 am - 12:00 pm
9:40   Introductory Remarks
9:45 1 Applying Royal Society of Chemistry cheminformatics skills to support the PharmaSEA project

Antony J Williams1, tony27587@gmail.com, Valery Tkachenko1, Alexey Pshenichnov1, Ken Karapetyan1, David Sharpe2, Colin Batchelor2.
Abstract - Slides (html)

10:15 2 From publishing to recognition – indexing literature for natural products

David Evans1, david.evans@reedelsevier.ch, Pieder Caduff1, Juergen Swienty-Busch2.
Abstract

10:45   Intermission
11:00 3 Hazardous substances data bank: A tool for natural product information and research

Shannon M. Jordan, shannon.jordan1@nih.gov,
Abstract

11:30 4 Real structures for real natural products − really getting them right and getting them faster

Patrick Wheeler1, pwheeler@yahoo.com, Antony Williams3, Mikhail Elyashberg2, Rostislav Pol2, Arvin Moser1.
Abstract

Sunday, August 10, 2014

Hunting for Hidden Treasures: Chemistry Text Mining in Patents and Other Documents - AM Session
Palace Hotel
Room: Presidio
Wei Deng, Organizers
Wei Deng, Presiding
8:40 am - 12:00 pm
8:40   Introductory Remarks
8:50 5 When your language is science: Abstracting, classifying, and indexing patents in the Derwent World Patents Index

Donald Walter, don.walter@thomsonreuters.com,
Abstract - Slides (pdf)

9:20 6 Chemistry and reactions from non-US patents

Daniel M Lowe, daniel@nextmovesoftware.com, Roger A Sayle.
Abstract - Slides (pdf)

9:50 7 Teach Document-to-Structure to be trilingual: Extract, display, and search chemical information within English, Chinese, and Japanese patents

David Deng, ddeng@chemaxon.com, Daniel Bonniot.
Abstract - Slides (pdf)

10:20   Intermission
10:35 8 Chemically aware text mining platform

David Milward, David.Milward@linguamatics.com, Andrew Hinton, andrew.hinton@linguamatics.com.
Abstract

11:05 9 CHEMDNER task: Automatic recognition of chemical entities in text

Martin Krallinger1, Obdulia Rabal2, Florian Leitner1, Julen Oyarzabal2, julenoyarzabal@unav.es, Alfonso Valencia1.
Abstract

11:35 10 Structuring the unstructured: Creating knowledge through visual analytics and the use of Tibco Spotfire with Attivio for text analytics of scientific patents

Philip J Skinner1, philip.skinner@perkinelmer.com, Joshua A Bishop1, Josh.Bishop@PERKINELMER.COM, Alexandia Vamvakidou1, Megean Schoenberg1, Sameer Nori2, Matt Connon2.
Abstract - Slides (pdf)

11:55   Concluding Remarks

Sunday, August 10, 2014

Computational Methods and the Development/Production of Biologics and Biosimilars - AM Session
Palace Hotel
Room: California Parlor
Rachelle Bienstock, Organizers
Rachelle Bienstock, Presiding
8:30 am - 9:35 am
8:30   Introductory Remarks
8:35 11 Classification, representation, and analysis of cyclic peptides and peptide-like analogs

Roger A Sayle, roger@nextmovesoftware.com, Daniel M Lowe, Noel M O'Boyle.
Abstract

8:55 12 Non-covalent interactions in protein-ligand interactions: Applications of halogen bonds and carbon bonds in designing PTSD drugs

Suman Sirimulla, suman.sirimulla@nau.edu,
Abstract

9:15 13 BCL:Conf A knowledge based ligand flexibility algorithm and application in computational drug discovery like online drug design game Foldit

Sandeepkumar K Kothiwale1, sandeepkumar.k.kothiwale@vanderbilt.edu, Jens Meiler1,2, Will Lowe1.
Abstract

Sunday, August 10, 2014

Science and the Law: How the Communication of Science Influences Science-Based Policy Development in the Environment, Food, Health, and Transport Sectors - PM Session
Palace Hotel
Room: Marina
Cosponsored by AGFD
William Town, Organizers
William Town, Presiding
1:15 pm - 5:25 pm
1:15   Introductory Remarks
1:20 14 Coming out from under the cloud of “Climategate”: Are scientists effectively communicating with the public on climate change?

Frederick W Stoss, fstoss@buffalo.edu,
Abstract

1:50 15 Carbon accounting for indirect land use change (ILUC) in biofuels policy: The co-evolution of science and policy

Hanna Breetz, hbreetz@berkeley.edu,
Abstract

2:20 16 Communicating the risk of nicotine delivery products

Jim Solyst, jim.solyst@smna.com,
Abstract - Slides (pdf)

2:50   Intermission
3:00 17 PEPFAR - a US Government program that is helping to keep millions alive around the world

George Lunn, george.lunn@fda.hhs.gov,
Abstract - Slides (pdf)

3:30 18 Does science or communications have greater influence in formulating policy? A UK perspective

Tamora Langley, Tlangley@webershandwick.com,
Abstract

4:00 19 Consumer communication of nutrition science and impact on public health

David P Richardson, info@dprnutrition.com,
Abstract

4:30 20 Communicating controversial science: The case of tobacco harm reduction and the ethics of blanket censorship

Sarah Cooney, sarah_cooney@bat.com, Christopher Proctor.
Abstract

5:00   Panel Discussion
5:20   Concluding Remarks

Sunday, August 10, 2014

Nature's Second Act: Revisiting Natural Products - PM Session
Palace Hotel
Room: Presidio
Roger Schenck, Organizers
Roger Schenck, Presiding
1:00 pm - 5:20 pm
1:00   Introductory Remarks
1:05 21 Evaluation of genus species coverage in chemical abstract

Matthew J McBride, mmcbride@cas.org,
Abstract

1:35 22 Natural products information resources and the role of Dictionary of Natural Products

Fiona M Macdonald, fiona.macdonald@informa.com, John Buckingham, Steve Walford.
Abstract

2:05 23 Garlic and other alliums: The lore and the science

Eric Block, eblock@albany.edu,
Abstract - Slides (pdf)

2:35 24 Rediscovering macrocyclic natural products as drug leads

Roger Schenck, rschenck@cas.org,
Abstract

3:05   Intermission
3:20 25 MarinLit: Database and essential tools for the marine natural products community

Serin Dabb1, dabbs@rsc.org, John Blunt2, Murray Munro2.
Abstract - Slides (pdf)

3:50 26 RÖMPP natural products: An online encyclopedia

Guido F. Herrmann, guido.herrmann@thieme.de, Manfred Köhl, Klaus Köberlein, Ute Rohlf.
Abstract

4:20 27 ChEMBL - linking chemistry and biology to enable mapping onto molecular pathways

Louisa J Bellis, ljbellis@ebi.ac.uk, Anna Gaulton, Anne Hersey, A Patricia Bento, Jon Chambers, Mark Davies, Felix Kruger, Yvonne Light, Nathan Dedman, Shaun McGlinchey, Michal Nowotka, George Papadatos, Rita Santos, John P Overington.
Abstract - Slides (pdf)

4:40 28 Treatment of Bifenthrin against subterranean termite damage to structural wood works in a semi-arid tropical urban system

Sammaiah Chintha, sammaiah_ch@yahoo.com,
Abstract

5:00 29 Bioisosteres in accessible chemistry space

Tim Cheeseright, tim@cresset-group.com, Mark Mackey, Rae Lawrence, Martin Slater.
Abstract - Slides (html)

Sunday, August 10, 2014

The Impact of the IUPAC InChI on Finding and Linking Information on Chemicals - PM Session
Palace Hotel
Room: California Parlor
Cosponsored by CHED, COMP
Stephen Heller, Organizers
Stephen Heller, Presiding
1:30 pm - 4:35 pm
1:30 30 InChI project

Stephen Heller, steve@hellers.com,
Abstract

1:40 31 Moving the standard ever onwards: The role of the InChI Trust in supporting and developing the InChI

David Evans, david.evans@reedelsevier.ch,
Abstract

2:00 32 How the InChI identifier is used to underpin our online chemistry databases at the Royal Society of Chemistry

Antony J. Williams1, williamsa@rsc.org, Valery Tkachenko1, Karen Karapetyan1, Alexey Pshenichnov1, Colin Batchelor2.
Abstract - Slides (html)

2:35   Intermission
2:50 33 Data linking in PubChem using InChI

Evan Bolton, bolton@ncbi.nlm.nih.gov,
Abstract

3:25 34 QR InCHi codes

Jeremy G Frey, j.g.frey@soton.ac.uk, Andrew J Milsted, Simon J Coles.
Abstract

4:00 35 International chemical identifier for reactions (RInChI)

Guenter Grethe1, ggrethe@att.net, Jonathan M Goodman2, Chad Allen2.
Abstract - Slides (pdf)

Sunday, August 10, 2014

CINF Scholarships for Scientific Excellence - EVE Session
Palace Hotel
Room: Ralston
Guenter Grethe, Organizers
, Presiding
6:30 pm - 8:30 pm
  36 Toward quantitative structure-activity relationship (QSAR) models for nanoparticles

Katarzyna Odziomek1,2, kjodziomek@lbl.gov, Daniela Ushizima2, Tomasz Puzyn1, Maciej Haranczyk2.
Abstract

37 Targeting androgen receptor DNA-binding domain using structure-based methods to overcome resistance

Huifang Li, janelhf@gmail.com, Fuqiang Ban, Kush Dalal, Eric Leblanc, Paul S. Rennie, Artem Cherkasov.
Abstract

38 Carbon bond: A noncovalent interaction

Chelsea Traina, cdt64@nau.edu, Erik M Chavez, Erin Carter, Suman Sirimulla.
Abstract

39 Random walk-based prediction of novel drug-target interactions

Abhik Seal, abseal@indiana.edu, Yong Yeol Ahn, David J Wild.
Abstract

40 Pred-hERG: A novel web-accessible computational tool for predicting cardiac toxicity of drug candidates

Vinícius M Alves1, viniciusm.alves@gmail.com, Rodolpho C Braga1, rodolphobraga@yahoo.com, Meryck B Silva1, Eugene Muratov2, Denis Fourches2, Alexander Tropsha2, Carolina H Andrade1, carolina@ufg.br.
Abstract

41 Mining chemical space for novel molecules: A graphical tool for working with fragment spaces

Florian Lauck, lauck@zbh.uni-hamburg.de, Matthias Rarey.
Abstract

42 BCL::EvoGen: An evolutionary algorithm for focused library design

Alexander R Geanes, alexander.r.geanes@vanderbilt.edu, Edward W Lowe, Jens Meiler.
Abstract

Monday, August 11, 2014

Global Challenges in the Communication of Scientific Research - AM Session
Palace Hotel
Room: Marina
David Martinsen, Norah Xiao, Organizers
David Martinsen, Norah Xiao, Presiding
8:05 am - 11:40 am
8:05   Introductory Remarks
8:10 43 Utility-based analysis of solar energy technologies

Collin Perry, collinperry@my.unt.edu, William Justin Youngblood.
Abstract

8:40 44 New IUPAC organic nomenclature: From bottle label to update of databases

Andrey Yerin, erin@acdlabs.ru,
Abstract - Slides (pdf)

9:10 45 New strategies to engage more of the world with scientific app development and content deployment

Steven M Muskal, smuskal@eidogen-sertanty.com,
Abstract - Slides (html)

9:40 46 Dealing with the complex challenge of managing diverse chemistry data online

Antony J Williams, williamsa@rsc.org, Valery Tkachenko, Ken Karapetyan, Alexey Pshenichnov.
Abstract - Slides (html)

10:10   Intermission
10:20 47 Amplifying the role of collaboration globally for neglected and commercial disease drug discovery

Barry A. Bunin, bbunin@collaborativedrug.com, Charlie Weatherall, charlie@collaborativedrug.com.
Abstract

10:50 48 Why there needs to be open data for ultrarare and rare disease drug discovery

Sean Ekins1, ekinssean@yahoo.com, Alex M Clark2, Jill Wood3, Lori Sames4, Allison Moore5.
Abstract - Slides (html)

11:20 49 Supporting the exploding dimensions of the chemical sciences via global networking

Valery Tkachenko1, TkachenkoV@rsc.org, Anthony Williams1, Sergey Vatsadze2.
Abstract

Monday, August 11, 2014

Hunting for Hidden Treasures: Chemistry Text Mining in Patents and Other Documents - AM Session
Palace Hotel
Room: Presidio
Wei Deng, Organizers
Wei Deng, Presiding
9:05 am - 12:00 pm
9:05   Introductory Remarks
9:10 50 Recent enhancements in the accuracy of CLiDE tool for extracting chemical structure data from patents and other documents

Aniko T Valko1, Aniko.Valko@keymodule.co.uk, Peter Johnson2.
Abstract - Slides (pdf)

9:40 51 Structure Clipper: An interactive tool for extracting chemical structures from patents

Christopher E Kibbey, christopher.kibbey@pfizer.com, Jacqueline L Klug-McLeod.
Abstract - Slides (pdf)

10:10 52 Computer-assisted Markush structures curation from patent documents

David Deng, ddeng@chemaxon.com, Arpad Figyelmesi.
Abstract - Slides (pdf)

10:40   Intermission
10:55 53 Use of reverse text-mining to establish whether indexing and classification of chemical patents is still necessary

Robert A Stembridge, bob.stembridge@thomsonreuters.com,
Abstract -  Slides (pdf)

11:25 54 Extraction of chemical reactions from full text documents: From n-tuples of value attribute pairs toward the automated construction of reaction databases

Lutz Weber, lutz.weber@ontochem.com, Matthias Irmer, Claudia Bobach.
Abstract - Slides (pdf)

11:55   Concluding Remarks

Monday, August 11, 2014

The Impact of the IUPAC InChI on Finding and Linking Information on Chemicals - AM Session
Palace Hotel
Room: California Parlor
Cosponsored by CHED, COMP
Stephen Heller, Organizers
Stephen Heller, Presiding
8:30 am - 12:00 pm
8:30 55 InChIs are not just for small molecules

Keith T Taylor, keith.taylor@laderaconsultancy.com,
Abstract - Slides (pdf)

9:05 56 NCI/CADD Group's InChI usage and analysis of tautomerism for InChI V2

Marc C Nicklaus, mn1@helix.nih.gov,
Abstract - Slides (pdf)

9:40 57 Intersecting crystallographic databases using InChI

Ian J Bruno1, bruno@ccdc.cam.ac.uk, Tjelvar SG Olsson1, Sanchayita Sen2, Gary M Battle2, Jose M Dana2, Sameer Velankar2.
Abstract 

10:15   Intermission
10:30 58 Data formats for elementary gas phase kinetics: Unique representations of reactions

Donald R Burgess1, dburgess@nist.gov, Jeffrey A Manion1, Carrigan J Hayes2.
Abstract

11:05 59 International Chemical Identifier (InChI) at Wiley: Strengths and limitations

Graeme E. Whitley1, gwhitley@wiley.com, Bernd Berger2, bberger@wiley.com.
Abstract

11:40 60 InChIKeys as chemical entity ids to enable in-context text indexing and to identify engine-ranked chemically similar documents

Stephen Boyer, sboyer@us.ibm.com, Tom Griffin, Cassidy Kelly, Eric Louie, Jacques Labrie, Scott Spangler, Ying Chen, Ru Fang, Su Yan.
Abstract

Monday, August 11, 2014

Global Challenges in the Communication of Scientific Research - PM Session
Palace Hotel
Room: Marina
David Martinsen, Norah Xiao, Organizers
David Martinsen, Norah Xiao, Presiding
1:15 pm - 5:25 pm
1:15   Introductory Remarks
1:20 61 Building BRICK by BRICK sometimes works: How ACS Editors' participation in ACS on Campus has brought publishing best practices to thousands of authors in BRICKS countries, an overview of challenges and successes

S. Sara Rouhi1, s_rouhi@acs.org, Kirk S. Schanze3, schanze-office@ami.acs.org, Prashant V. Kamat2, pkamat@nd.edu.
Abstract

2:00 62 Article-impact assessment in the age of open copyright and social networking

Frederick F Fenter, frederick.fenter@frontiersin.org, Costanza Zucca.
Abstract

2:30 63 Chemistry journals in China and chemical papers from China: What is the future?

Xiaowen Zhu, zhuxiaowen74@126.com,
Abstract - Slides (pdf)

3:00 64 Globalization of scholarly publishing: Meeting the needs of international researchers

Amy Beisel, amy.beisel@researchsquare.com, Keith Collier, Ben Mudrak.
Abstract - Slides (pdf)

3:30   Intermission
3:45 65 Beyond open access

Martin Hicks, mhicks@beilstein-institut.de,
Abstract

4:15 66 Supporting and facilitating the publication of chemical science research: A global view

Daping Zhang, ZhangD@rsc.org,
Abstract

4:45 67 Enabling international collaboration using the Eureka Research Workbench

Stuart Chalk1, schalk@unf.edu, Robert Belford2, Phuc Tran2, Thanit Pewnim3.
Abstract

5:05 68 Combatting chemophobia: Speaking science to distrust and engaging with empathy, online, and face-to-face

Leigh K Boerner2, Ljkboerner@gmail.com, Raychelle Burks6,8, rmburks@gmail.com, Matthew Hartings4, hartings@american.edu, Chad Jones5, chemist.jones@gmail.com, Kevin Shanks7, forensictoxguy@gmail.com, Janet D Stemwedel1, dr.freeride@gmail.com, Brandi VanAlphen3, branvanchemist@gmail.com. (1) Department of Philosophy, San Jose State University, San Jose, CA 95192-0096, United States, (2) Unaffiliated, United States, (3) Unaffiliated, United States, (4) Department of Chemistry, American University, Washington, DC 20016, United States, (5) Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT 84602, United States, (6) Center of Nanohybrid Functional Materials, University of Nebraska, Lincoln, NE 68508, United States, (7) Department of Forensic Toxicology, AIT Laboratories, Indianapolis, IN, United States, (8) Department of Chemistry, Doane College, Crete, NE 68333, United States
Abstract

Monday, August 11, 2014

Hunting for Hidden Treasures: Chemistry Text Mining in Patents and Other Documents - PM Session
Palace Hotel
Room: Presidio
Wei Deng, Organizers
Wei Deng, Presiding
1:30 pm - 4:55 pm
1:30   Introductory Remarks
1:35 69 ChemInfoCloud: Opensource based Cloud compatible chemical textmining tools for harvesting largescale medical literature

Muthukumarasamy Karthikeyan, karthincl@gmail.com,
Abstract

2:05 70 Knowledge mining by structure search

Jinbo Lee, rhotchandani@scilligence.com,
Abstract

2:35 71 Toward extracting analytical science metrics from the RSC archives

Stuart Chalk1, schalk@unf.edu, Antony Williams2, Valery Tkachenko2, Colin Batchelor3.
Abstract - Slides (pdf)

3:05   Intermission
3:20 72 SureChEMBL: An open system for exploration of patent chemistry space

Michal M. Nowotka, mnowotka@ebi.ac.uk, John P. Overington, Mark Davies.
Abstract - Slides (pdf)

3:50 73 Computer analysis of the scientific literature

Scott Spangler1, Olivier Lichtarge1, Meena Nagarajan1, MeenaNagarajan@us.ibm.com, Angela Dawn Wilkins1, Lawrence Allen Donehower2, Curtis Reid Pickering2, Sam Julian Regenbogen2, Benjamin Judson Bachman2, Ioana Roxana Stanoi1, Ying Chen1, Jacques J Labrie1, Linda Kato1, Maria Elisa Terron2, Anbu Karani Adikesavan2, Stephen K Boyer1.
Abstract

4:20 74 Using the BRAIN, biorelations and intelligence network, for knowledge discovery

Albert Mons1, albert.mons@euretos.com, Barend Mons3, Aram Krol1, Arie Baak1, Antony Williams2, Valery Tkachenko2.
Abstract - Slides (pdf)

4:50   Concluding Remarks

Monday, August 11, 2014

Sci-Mix - EVE Session
Moscone Center, North Bldg.
Room: Hall D
Erin Bolstad, Organizers
, Presiding
8:00 pm - 10:00 pm
  3 Hazardous substances data bank: A tool for natural product information and research

Shannon M. Jordan, shannon.jordan1@nih.gov,
Abstract

4 Real structures for real natural products − really getting them right and getting them faster

Patrick Wheeler1, pwheeler@yahoo.com, Antony Williams3, Mikhail Elyashberg2, Rostislav Pol2, Arvin Moser1.
Abstract

13 BCL:Conf A knowledge based ligand flexibility algorithm and application in computational drug discovery like online drug design game Foldit

Sandeepkumar K Kothiwale1, sandeepkumar.k.kothiwale@vanderbilt.edu, Jens Meiler1,2, Will Lowe1.
Abstract

27 ChEMBL - linking chemistry and biology to enable mapping onto molecular pathways

Louisa J Bellis, ljbellis@ebi.ac.uk, Anna Gaulton, Anne Hersey, A Patricia Bento, Jon Chambers, Mark Davies, Felix Kruger, Yvonne Light, Nathan Dedman, Shaun McGlinchey, Michal Nowotka, George Papadatos, Rita Santos, John P Overington.
Abstract

36 Toward quantitative structure-activity relationship (QSAR) models for nanoparticles

Katarzyna Odziomek1,2, kjodziomek@lbl.gov, Daniela Ushizima2, Tomasz Puzyn1, Maciej Haranczyk2.
Abstract

37 Targeting androgen receptor DNA-binding domain using structure-based methods to overcome resistance

Huifang Li, janelhf@gmail.com, Fuqiang Ban, Kush Dalal, Eric Leblanc, Paul S. Rennie, Artem Cherkasov.
Abstract

39 Random walk-based prediction of novel drug-target interactions

Abhik Seal, abseal@indiana.edu, Yong Yeol Ahn, David J Wild.
Abstract

40 Pred-hERG: A novel web-accessible computational tool for predicting cardiac toxicity of drug candidates

Vinícius M Alves1, viniciusm.alves@gmail.com, Rodolpho C Braga1, rodolphobraga@yahoo.com, Meryck B Silva1, Eugene Muratov2, Denis Fourches2, Alexander Tropsha2, Carolina H Andrade1, carolina@ufg.br.
Abstract

41 Mining chemical space for novel molecules: A graphical tool for working with fragment spaces

Florian Lauck, lauck@zbh.uni-hamburg.de, Matthias Rarey.
Abstract

42 BCL::EvoGen: An evolutionary algorithm for focused library design

Alexander R Geanes, alexander.r.geanes@vanderbilt.edu, Edward W Lowe, Jens Meiler.
Abstract

60 InChIKeys as chemical entity ids to enable in-context text indexing and to identify engine-ranked chemically similar documents

Stephen Boyer, sboyer@us.ibm.com, Tom Griffin, Cassidy Kelly, Eric Louie, Jacques Labrie, Scott Spangler, Ying Chen, Ru Fang, Su Yan.
Abstract

75 Benchmark study: Structural similarity search methods for identifying read-across analogs

Jie Shen, jshen@rifm.org,
Abstract

76 Activity cliffs on chemotype-based activity landscapes

Jaime Pérez-Villanueva1, jpvillanueva@correo.xoc.uam.mx, José L. Medina-Franco2, Oscar Méndez-Lucio3, Olivia Soria-Arteche1.
Abstract

77 Uncovering activity cliff-forming compounds using SALI values

José L Medina-Franco1, MedinaFranco.Jose@mayo.edu, Kai Fan Cheng2, Mingzhu He2, Yousef Al-Abed2, Nathalie Meurice1.
Abstract - Slides (pdf)

78 Unified modeling language schema for scientific and technical data and information

Donald R Burgess, dburgess@nist.gov,
Abstract

79 How to communicate effectively about chemicals with non-chemists

Chad A. Jones1, chemist.jones@gmail.com, Janet D. Stemwedel2, Raychelle Burks3,4, Brandi VanAlphen6.
Abstract

80 Activity landscape modeling of AKT/PKB inhibitors

Pedro J. Trejo-Soto1, piter_jo@comunidad.unam.mx, Rodrigo Aguayo-Ortiz1, Oscar Méndez-Lucio2, Alicia Hernández-Campos1, Rafael Castillo1.
Abstract

81 Pursuit of activity enrichment in phenotypic screening using chemotype-driven approaches

Joachim L Petit, petit.joachim@mayo.edu, José L Medina-Franco, Nathalie Meurice.
Abstract

116 DNA methyltransferase Dnmt1: Regulation and novel drug-design strategies

Zeljko M Svedruzic1, zsvedruz@biol.pmf.hr, Patrik Nikolic2.
Abstract

124 Scilligence's ELN for research laboratories and academia

Rajeev Hotchandani, rhotchandani@scilligence.com,
Abstract

131 Multicriteria drug discovery: Using CoMFA models to drive target specificity

Lei Wang, lei.wang@certara.com, Brian Masek, Fabian Boes, Bernd Wendt, Stephan Nagy.
Abstract

Tuesday, August 12, 2014

The Herman Skolnik Award Symposium - AM Session The Publication Chain Revisited: Old Links and New Connections
Palace Hotel
Room: Presidio
Andrea Twiss-Brooks, Organizers
Andrea Twiss-Brooks, Presiding
9:15 am - 12:00 pm
9:15   Introductory Remarks
9:20 82 Evolution and transformation of journals in a digital environment

Grace Baysinger, graceb@leland.stanford.edu,
Abstract

9:50 83 What do the readers think? The role of the end user in the evolution of publications

Andrea Twiss-Brooks, atbrooks@uchicago.edu,
Abstract

10:20 84 Context and connection: Visualizing library data

Martin Brändle, mpbraendle@gmail.com,
Abstract

10:50   Intermission
11:00 85 Predicted future of science and scientific publishing within the framework of a changing world

René Deplanque, rene@deplanque.de,
Abstract

11:30 86 Chemical Publications revisited

Guido Herrmann, Guido.Herrmann@thieme.de,
Abstract

Tuesday, August 12, 2014

The Herman Skolnik Award Symposium - PM Session The Publication Chain Revisited: Old Links and New Connections
Palace Hotel
Room: Presidio
Andrea Twiss-Brooks, Organizers
Andrea Twiss-Brooks, Presiding
2:00 pm - 5:05 pm
2:00 87 CAS databases: Reflecting the changes in how chemical discoveries have been disclosed

Matthew J. Toussant, mtoussant@cas.org,
Abstract

2:30 88 InChI & the publication and information chain

Stephen Heller, steve@hellers.com,
Abstract - Slides (pdf)

3:00 89 From virtual communities to Web 2.0, social media, and beyond: A publishing perspective

Wendy Warr, wendy@warr.com,
Abstract - Slides (html)

3:30   Intermission
3:40 90 Digital transformation - the long and winding road

David Evans1, david.evans@REEDELSEVIER.CH, Pieder Caduff2, Jürgen Swienty-Busch3.
Abstract

4:10 91 Of a landmark total synthesis yet unpublished in full experimental detail – vitamin B12

Engelbert Zass, zass@chem.ethz.ch,
Abstract   - Slides (html)

4:55   Award Presentation

Wednesday, August 13, 2014

It Takes Two To Tango: Chemistry Librarians Partnering with Publishers and Researchers To Advance the Chemical Sciences - AM Session Symposium in Honor Dana Roth
Palace Hotel
Room: Marina
Ted Baldwin, Judith Currano, Organizers
Judith Currano, Ted Baldwin, Presiding
8:35 am - 12:00 pm
8:35   Introductory Remarks
8:40 92 Chemical information ecosystems at research universities: Users, libraries, and information providers

Grace Baysinger, graceb@stanford.edu,
Abstract - Slides (pdf)

9:00 93 “What happened to my library?” revisited

Susanne J Redalje, curie@u.washington.edu,
Abstract - Slides (pdf)

9:20 94 Products, policies, pricing: How collaboration with libraries has shaped the evolution of ACS Publications 3Ps

S. Sara Rouhi, s_rouhi@acs.org,
Abstract - Slides (pdf)

9:40 95 New dance steps: Emerging areas connecting us to our researchers

Ted W. Baldwin, BALDWITW@UCMAIL.UC.EDU,
Abstract - Slides (pdf)

10:00   Intermission
10:15 96 Academic libraries and CAS: A match made in heaven

Roger Schenck, rschenck@cas.org,
Abstract - Slides (pdf)

10:35 99 Evolving library services in the ever-changing world of chemical information: From printed to electronic to networked

Donna T. Wrublewski, dtwrublewski@library.caltech.edu, George S. Porter, Joy Painter, Kristin Buxton, Lindsay B. Cleary.
Abstract - Slides (pdf)

10:55 98 Navigating chemistry requirements for data management and electronic notebooks: A case study

Leah R McEwen1, lrm1@cornell.edu, Antony J Williams2, Valery Tkachenko2, Jeremy G Frey3, Simon J Coles3, Aileen E Day2, Cerys Willoughby3, William R Dichtel1.
Abstract

11:15 97 "Dancing" lessons: Teaching non-chemist librarians to communicate with chemists

Judith N. Currano, currano@pobox.upenn.edu,
Abstract - Slides (pdf)

11:35   Discussion
11:55   Concluding Remarks

Wednesday, August 13, 2014

Inspiring the Next Generation To Pursue Computational Chemistry and Cheminformatics - AM Session
Palace Hotel
Room: Presidio
Antony Williams, Leah McEwen, Organizers
Antony Williams, Leah McEwen, Presiding
8:20 am - 11:05 am
8:20   Introductory Remarks
8:25 100 Examples of how to inspire the next generation to pursue computational chemistry/cheminformatics

Sean Ekins1, ekinssean@yahoo.com, Alex M Clark2.
Abstract - Slides (html)

8:50 101 Implementing an interactive cheminformatics course for the acceleration of graduate chemical research

O. Maduka Ogba, ogbao@onid.oregonstate.edu, Paul H.-Y. Cheong.
Abstract

9:15 102 Leveraging history to develop community sourced best practices in chemical information systems development: An interactive online teaching module

Leah McEwen1, lrm1@cornell.edu, Evan Smith2.
Abstract

9:40   Intermission
9:55 103 Who knew I would get here from there: How I became the ChemConnector

Antony J. Williams, tony27587@gmail.com,
Abstract - Slides (html)

10:20 104 Chemical Informatics Project >inspires >chemistry majors

Stuart Chalk, schalk@unf.edu,
Abstract

10:40 105 Enabling cheminformatic exploration at the academic level: Enterprise tools, academic availability

Erin Bolstad, erinbolstad@gmail.com,
Abstract

Wednesday, August 13, 2014

The IUPAC Solubility Data Series: 100 Volumes of Solubility Data Online - PM Session
Palace Hotel
Room: Marina
Cosponsored by ANYL, HIST
David Martinsen, M. Clara Magalhães, Organizers
David Martinsen, M. Clara Magalhães, Presiding
1:30 pm - 5:10 pm
1:30   Introductory Remarks: IUPAC Projects
1:40 106 Objectives of the Solubility Data Series

Mark Salomon, Mark.Salomon@maxpowerinc.com,
Abstract - Slides (pdf)

2:05 107 NIST Standard Reference Data and the Solubility Data Series

Allan H. Harvey1, allan.harvey@nist.gov, Donald R. Burgess2.
Abstract

2:30 108 REST API for the IUPAC Solubility Data Series: A "Skunkworks" project

Stuart Chalk, schalk@unf.edu,
Abstract

2:55 109 Database on ionic liquids solubilities in molecular solvents: Progress and prospects

Zdeněk Wagner1, Johan Jacquemin2, Magdalena Bendová1, bendova@icpf.cas.cz.
Abstract - Slides (pdf)

3:20   Intermission
3:30 110 Critical evaluation of stability constant data by IUPAC

Glenn Hefter, G.Hefter@murdoch.edu.au,
Abstract

3:55 111 Models to evaluate experimental solubility data for crystalline nonelectrolyte solutes in organic mono-solvents and solvent mixtures

William E. Acree, Jr., acree@unt.edu,
Abstract

4:20 112 Thermodynamics of electrolyte solubility in mixed solvents: Silver halides

Earle Waghorne, earle.waghorne@ucd.ie,
Abstract

4:45 113 Possible contributions from the Solubility Data Project for arsenic and carbon dioxide environmental impacts mitigation

M. Clara F. Magalhães, mclara@ua.pt,
Abstract - Slides (pdf)

Wednesday, August 13, 2014

ChemEpInformatics: In the Pursuit of Epidrugs Using Chemoinformatics and Computational Approaches - PM Session
Palace Hotel
Room: Presidio
Jose Medina-Franco, Nathalie Meurice, Organizers
Jose Medina-Franco, Nathalie Meurice, Presiding
1:15 pm - 5:20 pm
1:15   Introductory Remarks
1:20 114 Targeting HDAC8 with derivatives of valproic acid: Design, synthesis, theoretical, and experimental evaluation as anticancer agents

Jose Correa Basurto, corrjose@gmail.com,
Abstract

1:45 115 Development of isoform-selective protein arginine methyltransferase inhibitors

Y. George Zheng1, yzheng@uga.edu, Ivaylo Ivanov2, Kun Qian1, Chunli Yan2.
Abstract

2:10 116 DNA methyltransferase Dnmt1: Regulation and novel drug-design strategies

Zeljko M Svedruzic1, zsvedruz@biol.pmf.hr, Patrik Nikolic2.
Abstract

2:35 117 Identification and design of new C5-DNA methyltransferase inhibitors and their biological activity

Paola Barbara Arimondo, paola.arimondo@etac.cnrs.fr,
Abstract

3:00 118 Drug repurposing and epigenetics: Olsalazine is a hypomethylating compound active in a cellular context

José L. Medina-Franco1, Oscar Méndez-Lucio2, Joachim Petit1, Jeremy Tran3, James Bogenberger1, Mark Muller3, Raoul Tibes1, Nathalie Meurice1, Meurice.Nathalie@mayo.edu.
Abstract

3:25   Intermission
3:40 119 Computer-aided hit/probe discovery for methyllysine reader proteins

Bradley M. Dickson, Lindsey I. James, Brandi M. Baughman, Stephen V. Frye, Dmitri Kireev, dmitri.kireev@unc.edu.
Abstract

4:05 120 Molecular design approaches to target histone methyltransferases

Alberto Del Rio, alberto.delrio@gmail.com,
Abstract

4:30 121 Structural basis for selective inhibition of hSirt2 by ligand induced rearrangement of the active site

Tobias Rumpf1, tobias.rumpf@pharmazie.uni-freiburg.de, Matthias Schiedel1, Berin Karaman2, Claudia Rössler3, Brian J North5, Kathrin I Ladwein1, Markus Gaier1, David A Sinclair5, Mike Schutkowski3, Wolfgang Sippl2, Oliver Einsle4, Manfred Jung1.
Abstract

4:55 122 Decoding genetic and epigenetic networks for vitamin C mediated cell reprogramming

Panwen Wang, Yan Wang, Junwen Wang, junwen@hku.hk.
Abstract

Wednesday, August 13, 2014

Exploring the Application of New Technologies in Chemical Research and Education - PM Session
Palace Hotel
Room: California Parlor
Cosponsored by CHED
David Martinsen, Organizers
David Martinsen, Presiding
1:30 pm - 5:15 pm
1:30   Introductory Remarks
1:35 123 New target prediction and visualization tools incorporating open source molecular fingerprints for TB mobile version 2

Sean Ekins1, ekinssean@yahoo.com, Alex M Clark2, Malabika Sarker3.
Abstract - Slides (html)

2:05 124 Scilligence's ELN for research laboratories and academia

Rajeev Hotchandani, rhotchandani@scilligence.com,
Abstract

2:35 125 Accessing 3D printable chemical structures online

Vincent F. Scalfani1, vfscalfani@ua.edu, Antony J. Williams2, Robert M. Hanson3, Jason E. Bara4, Aileen Day2, Valery Tkachenko2.
Abstract - Slides (html)

3:05   Intermission
3:15 126 Libraries as hubs for emerging technologies

Jeffrey R. Lancaster, jeffrey.lancaster@columbia.edu,
Abstract - Slides (html)

3:45 127 Global science capacity building and the Maker Movement: Do-it-yourself lab equipment with Tekla Labs

Julea Vlassakis, jvlassakis@berkeley.edu,
Abstract

4:15 128 Google Glass based immunochromatographic diagnostic test analysis

Steve Feng1,2, stevewfeng@gmail.com, Romain Caire1,2, Bingen Cortazar1,2, Mehmet Turan1,2, Andrew Wong1,2, Aydogan Ozcan1,2,3,4.
Abstract

4:45 129 Frugal science and global health: Democratizing access to scientific tools

Manu Prakash, manup@stanford.edu,
Abstract

Thursday, August 14, 2014

General Papers - AM Session Computational Chemistry and Informatics
Palace Hotel
Room: Marina
Erin Bolstad, Organizers
Erin Bolstad, Presiding
9:40 am - 12:05 pm
9:40   Introductory Remarks
9:45 130 Ten years of innovative collaborative drug discovery

Barry A. Bunin, bbunin@collaborativedrug.com, Slides
Abstract

10:05 131 Multicriteria drug discovery: Using CoMFA models to drive target specificity

Lei Wang, lei.wang@certara.com, Brian Masek, Fabian Boes, Bernd Wendt, Stephan Nagy. Slides
Abstract

10:25 am 132 WITHDRAWN
10:45   Intermission
11:00 133 Conditional structure-activity-similarity (SAS) maps

Gerry Maggiora2,3, gerry.maggiora@gmail.com, Martin Vogt1, Preeti Iyer1, Jurgen Bajorath1. Slides
Abstract

11:20 134

Fragment-based computational approach to study the phase behavior of biopolymers

Jan-Willem Handgraaf1, janwillem.handgraaf@culgi.com, Rubèn Serral Gracià1, Peter Schiffels2, Johannes G. E. M. Fraaije1,3Slides
Abstract

11:40 135 Future of large-scale computational screening of porous materials

Jihan Kim, jihankim@kaist.ac.kr,
Abstract

Thursday, August 14, 2014

General Papers - AM Session Toolkits and Databases
Palace Hotel
Room: Presidio
Erin Bolstad, Organizers
Erin Bolstad, Presiding
9:45 am - 12:25 pm
9:45   Introductory Remarks
9:50 136 Integrating Jmol/JSpecView into the Eureka Research Workbench

Stuart Chalk1, schalk@unf.edu, Matthew Morse1, Israel Hurst1, Anthony Williams2, Valery Tkachenko2, Alexey Pshenichnov2, Robert Hanson3.
Abstract

10:15 137 Open innovation and chemistry data management contributions from the Royal Society of Chemistry resulting from the Open PHACTS project

Antony J Williams1, tony27587@gmail.com, Valery Tkachenko1, Ken Karapetyan1, Alexey Pshenichnov1, Colin Batchelor2, Jon Steele2, David Sharpe2.
Abstract - Slides (html)

10:35 138 Using outreach to inform, maintain, and evaluate your collection

Kiyomi Deards, kdeards2@unl.edu,
Abstract - Slides (html)

10:55 139 PubChem: Celebrating ten years online

Evan Bolton, bolton@ncbi.nlm.nih.gov,
Abstract

11:15   Intermission
11:25 140 Clustering the Royal Society of Chemistry chemical repository to enable enhanced navigation across millions of chemicals

Ken Karapetyan1, karapetyank@rsc.org, Valery Tkachenko1, Antony J Williams1, Oliver Kohlbacher2, Phillipp Thiel2.
Abstract

11:45 141 Experiences and adventures with noSQL and its applications to cheminformatics data

Valery Tkachenko1, tkachenkov@rsc.org, Antony Williams1, Ken Karapetyan1, Alexey Pshenichnov1, Mikhail Rybalkin2.
Abstract

12:05 142 Building an online data repository for 100,000 dyes

David Hinks1, david_hinks@ncsu.edu, Valery Tkachenko2.
Abstract

Thursday, August 14, 2014

General Papers - PM Session Toolkits and Databases
Palace Hotel
Room: Marina
Erin Bolstad, Organizers
Erin Bolstad, Presiding
1:30 pm - 3:20 pm
1:30 143 Mining PubChem data: Interfaces, approaches, and best practices

Evan Bolton, bolton@ncbi.nlm.nih.gov,
Abstract

1:50 144 The Royal Society of Chemistry and its adoption of semantic web technologies for chemistry at the epoch of a federated world

Antony J Williams, tony27587@gmail.com, Valery Tkachenko, Ken Karapetyan, Alexey Pshenichnov.
Abstract - Slides (html)

2:10   Intermission
2:20 145 Dereplication applications for computer-assisted structure elucidation (CASE) and the ChemSpider database

Patrick Wheeler1, info@acdlabs.com, Arvin Moser1, Joe DiMartio1, Mikhail Elyashberg2, Kirill Blinov3, Sergey Molodstov4, Anthony Williams5.
Abstract

2:40 146 Faculty profiling and searching in the Eureka Research Workbench using VIVO and ScientistsDB

Stuart Chalk1, schalk@unf.edu, Matthew Morse1, Israel Hurst1, Anthony Williams2, Valery Tkachenko2, Alexey Pshenichnov2.
Abstract

3:00 147 Semantic enrichment of ChemSpider data: Usage and applications

Valery Tkachenko, TkachenkoV@rsc.org,
Abstract

COMP, Emilio Esposito, Scott Wildman Monday, August 11, 2014

Ameri-QSAR - PM Session Why Should the Europeans Have All the Fun?
Moscone Center, West Bldg.
Room: 2005
Cosponsored by CINF, MEDI
Emilio Esposito, Scott Wildman, Organizers
Emilio Esposito, Scott Wildman, Presiding
1:30 pm - 5:30 pm
1:30 112 Might template CoMFA integrate structure-based and ligand-based design?
Richard D Cramer
2:00 113 What good are QSAR models if chemists don't use them?
Daniel Ortwine
2:30 114 From QSAR To MQSPR and beyond: Using materials informatics to predict the mechanical and dielectric properties of polymers and nanocomposites using a combination of heuristic and physics-based methods
Curt M Breneman, Ke Wu, Linda Schadler, Cate Brinson, Yang Li, Tim Krentz, Richard Zhao, Yanhui Huang.
3:00   Intermission
3:15 115 Semi-quantitative SAR using Bayesian modelling on activity cliffs
Tim Cheeseright, Mark Mackey, Rae Lawrence, Martin Slater.
3:45 116 Datasets: Curation and evaluations
Heather A Carlson
4:15 117 Protein-family virtual screening (PFVS) with accuracy comparable to experimental HTS: Tool compounds and leads for selective kinase inhibitors
Eric Martin, Li Tian.
4:45   Discussion

COMP, Emilio Esposito, Scott Wildman Sunday, August 10, 2014

Drug Discovery - AM Session Delving Into That Tricky World of ADMe/Tox #stickyWicket
Moscone Center, West Bldg.
Room: 2005
Cosponsored by CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Hector Gonzalez, Presiding
8:30 am - 11:45 am
8:30 1 Is there a role for the integral equation theory of molecular liquids in chemical informatics?
David S Palmer, Maxim V Fedorov.
9:00 2 Predicting drug bioavailability using physiologically-based pharmacokinetic modeling and Global Sensitivity Analysis to identify sensitive parameters
Pankaj R. Daga, Michael B. Bolger, Ian S. Haworth, Robert D. Clark, Eric Martin.
9:30 3 CypRules: A rule-based P450 inhibition prediction server
Chi-Yu Shao, Yufeng J. Tseng.
10:00   Intermission
10:15 am 4 WITHDRAWN
10:45 5 Improving the chance of success when an outcome can't be predicted
Matthew Segall, Edmund J Champness, Iskander Yusof.
11:15 6 Looking beyond a few hard cutoffs in assessing ADMET RiskTM
Robert D. Clark, Robert Fraczkiewicz, Michael B. Bolger, Walter S. Woltosz.

COMP, Emilio Esposito, Scott Wildman Sunday, August 10, 2014

Drug Discovery - PM Session Using the Information Gained To Explain What Has Happened. #informatics
Moscone Center, West Bldg.
Room: 2005
Cosponsored by CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Zheng Yang, Presiding
1:30 pm - 5:15 pm
1:30 37 Chiral and isotopic matched pair identification and data analysis on physicochemical and in vitro endpoints for drug discovery
Yongjin Xu, Jeffrey T. Bagdanoff, Eric Martin, Gavin Dollinger.
2:00 38 Modeling a crowdsourced definition of molecular complexity
Edward C Sherer, Robert P Sheridan, Nicolas Zorn, Louis-Charles Campeau, Charlie Chang, Jared Cumming, Matt L Maddess, Philippe G Nantermet, Chris J Sinz, Paul O'Shea.
2:30 39 RegMol: Registration and assay database for biologics and small molecules from scilligence
Jinbo Lee
3:00 40 Gilead Sciences structure portal: An integrated solution to organize and disseminate 3D structural project data
Johannes H Voigt, Jayaraman Chandrasekhar, George Lane, Mark Kenney, Derek Stonich, Uli Schmitz.
3:30   Intermission
3:45 41 PubChem BioAssay, a public information resource for drug discovery: A bibliometric analysis on PubChem application
Yanli Wang
4:15 42 Chemist-defined toxicophore identification toolkit
Sharang Phatak, Tamsin E Mansley, Shikha O’Brien.
4:45 43 Collaborative sharing of molecules and data in the mobile age
Sean Ekins, Alex M Clark, Joel S Freundlich.

COMP, Emilio Esposito, Scott Wildman Monday, August 11, 2014

Drug Discovery - AM Session Harnessing the Power of the Ligand To Improve Itself. #ligandBasedDesign
Moscone Center, West Bldg.
Room: 2005
Cosponsored by CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Shuneize Slater, Presiding
8:30 am - 11:45 am
8:30 77 Complementarity between PubChem 2D and 3D neighbors
Sunghwan Kim, Evan E Bolton, Stephen H Bryant.
9:00 78 Expanding the metabolite mimic approach to identify hits for Mycobacterium tuberculosis
Sean Ekins, Joel S Freundlich, Malabika Sarker, Carolyn Talcott, Peter Madrid, Barry A Bunin, Gyanu Lamichhane.
9:30 79 Extending profile-QSAR to diverse protein families: GPCRs, CYPs, proteases, and non-kinase adenosine-binding proteins
Li Tian, Eric Martin.
10:00   Intermission
10:15 80 Analysing selectivity through multi-dimensional activity cliff analysis
Tim Cheeseright, Mark Mackey, Rae Lawrence, Martin Slater.
10:45 81 Diamidine compounds for selective inhibition of protein arginine methyltransferase 1
Chunli Yan, Leilei Yan, Kun Qian, Xinyang Zhao, Yunjun George Zheng, Ivaylo Ivanov.
11:15 82 Conformer free energies, ligand strain, and ligand flexibility
Christopher I. Bayly, Stanislaw Wlodek.

COMP, Emilio Esposito, Scott Wildman Tuesday, August 12, 2014

Drug Discovery - AM Session #methodMadness For Everyone!
Moscone Center, West Bldg.
Room: 2005
Cosponsored by CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Edward Sherer, Presiding
8:30 am - 11:45 am
8:30 153 Binding site prediction algorithms in pharmaceutical discovery
Dusanka Janezic, Janez Konc.
9:00 154 Statistical learning from multiple-source datasets: Mind the gap!
Floriane Montanari, Santiago D Villalba, Gerhard F Ecker.
9:30 155 Reaction driven molecular invention: Generating synthetically feasible design ideas
Brian B Masek, Stephan Nagy, David Baker, Fred Soltanshahi, Roman Dorfman.
10:00   Intermission
10:15 156 Peptide design reloaded
Gisbert Schneider, Petra Schneider, Jan A Hiss.
10:45 157 Using fluorine to optimise affinity: Direct interactions and pre-organisation in lipid binding to CD1d
Stephen J Fox, Annie Tocheva, Stephanie Gourdain, Salah Mansour, Bruno Linclau, Stephan Gadola, Tim Elliot, Chris-Kriton Skylaris, Jonathan W Essex.
11:15 158 Accuracy assessment of free energy calculations in drug design
Thomas Fox, Clara Christ.

COMP, Emilio Esposito, Scott Wildman Tuesday, August 12, 2014

Drug Discovery - PM Session A Full Day of #drugDisco #methodMadness! #whoLovesYa? @acsCOMP Does. That's Who.
Moscone Center, West Bldg.
Room: 2005
Cosponsored by CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Chinthaka Ratnaweera, Presiding
1:30 pm - 5:15 pm
1:30 190 One parameter QSAR: Prediction by general similarities (PGS)
Terry R Stouch, Geoffrey Skillman, David Buttar, Thomas Darden, Anthony Nicholls.
2:00 191 Nonparametric regression for iterative experimental compound screening
Ramgopal R Mettu, Ryan H Lilien.
2:30 192 Contour® growth algorithm creates novel drug-like molecules complementing hydrophobic and hydrophilic features of protein binding pockets
Zhijie Liu, Kristi Fan, Yajun Zheng, Peter R Lindblom, David A Claremon, Richard D Gregg, Suresh B Singh.
3:00 193 Identification of diverse and potent LRRK2 kinase inhibitors using a funnel-based virtual screening workflow
Huifen Chen
3:30   Intermission
3:45 194 Challenges of decision making using uncertain data
Edmund J Champness, Matthew D Segall.
4:15 195 Study of protein-protein interface inhibition through molecular dynamics and free energy simulations: Application to staple peptides, small molecules, and antibodies
Goran Krilov, Woody Sherman, Zuojun Guo, Kristina Streu, Udayan Mohanty, Tomi Sawyer.
4:45 196 Molecular simulation and kinetic network models: New tools for designing peptidomimetics
Vincent A Voelz

COMP, Emilio Esposito, Scott Wildman Wednesday, August 13, 2014

Drug Discovery - AM Session Closing Out the Week with Structural Bioinformatics and Target-Based #drugDisco #informationisPower
Moscone Center, West Bldg.
Room: 2005
Cosponsored by CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Katrina Lexa, Presiding
8:30 am - 11:45 am
8:30 404 Discovery and optimization of novel Arp2/3 complex inhibitors via computer-aided drug design
George Patargias, Byron Hetrick, Juliana Han, Michael Montgomery, Bradley Nolen, Zoe Cournia.
9:00 405 Mechanistic lessons of targeting HIV-1 capsid assembly by small molecules
Eric Hu, Stephen Yant, Anita Niedziela-Majka, Manuel Tsiang, Randall Halcomb, Roman Sakowicz, Tomas Cihlar, Uli Schmitz.
9:30 406 Identification of novel small molecule CXCR4 inhibitors as anti-HIV agents
Debananda Das, Kenji Maeda, Yasuhiro Hayashi, Navnath Gavande, Darshan V Desai, Simon B Chang, Arun K Ghosh, Hiroaki Mitsuya.
10:00   Intermission
10:15 407 Prospective virtual screening for small molecule TLR2 antagonists and binding mode investigation
Manuela S Murgueitio, Sandra Santos-Sierra, Gerhard Wolber.
10:45 408 Structure-based virtual screening approach for discovery of covalently bound ligands
Dora Toledo Warshaviak, Gali Golan, Kenneth W. Borrelli, Kai Zhu, Ori Kalid.
11:15 409 Design of pyoverdine analogs with antibacterial activity
Christine Cezard, Natacha Farvacques, Viviane Silva-Pires, Pascal Sonnet.

COMP, Emilio Esposito, Scott Wildman Wednesday, August 13, 2014

Drug Discovery - PM Session Leveraging That Sweet Structural Information for Better Drugs. #informationisPower
Moscone Center, West Bldg.
Room: 2005
Cosponsored by CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Trent Balius, Presiding
1:30 pm - 5:15 pm
1:30 441 From neurotransmitters to hormones and back: Thyroid hormone action on GABA transporters confirmed by virtual screening
Andreas Jurik, Barbara Zdrazil, Marion Holy, Thomas Stockner, Harald H Sitte, Gerhard F Ecker.
2:00 442 Does flexibility control the specificity of protein-protein and protein-drug interfaces?
Klaus R Liedl
2:30 443 Interaction type differences as proposed determinants of monoamine transporter selectivity for amphetamines
Amir Seddik, Thomas Steinkellner, Thomas Stockner, Walter Sandtner, Michael Freissmuth, Harald H Sitte, Gerhard F Ecker.
3:00 444 Docking study of binding to TRPV1 structure: Agonists vs. antagonists
Daria Goldmann, Gerhard F. Ecker.
3:30   Intermission
3:45 445 Predicting new molecular targets for existing drugs by constructing a Stochastic Pocket Ensemble and integrating drug-target expression data
Hammad Naveed, Xin Gao.
4:15 446 Molecular dynamics study of human lactate dehydrogenase A inhibitors
Yun Shi, B. Mario Pinto.
4:45 447 Rational molecular design supported by ligand-based NMR techniques
Ionut Onila, Kai Fredriksson, Adam Mazur, Luca Codutti, Teresa Carlomagno, Heiko M. Möller, Christian Griesinger, Thomas E. Exner.

COMP, Emilio Esposito, Scott Wildman Thursday, August 14, 2014

Drug Discovery - AM Session #lastDay of #drugDisco: We're Sad Too #informationisPower
Moscone Center, West Bldg.
Room: 2005
Cosponsored by CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Eleonora Gianti, Presiding
8:30 am - 12:15 pm
8:30 481 Analysis of the DFG-out binding pocket in kinases
Christine Yueh, Dima Kozakov, Sandor Vajda.
9:00 482 Novel bradykinin B2 receptor antagonists identified by virtual screening
Marcel Bermudez, Gerhard Wolber.
9:30 483 Assessing drugability of gram negative bacterial (G-) targets or other target classes that require specific ligand properties
Valery R Polyakov, Johanna Jansen, Eric Martin, Hooman Shadnia, Chris Williams, Heinz Moser.
10:00 484 Predicting macromolecular binding sites on protein binding partners
Scott E Mottarella, Dima Kozakov, Sandor Vajda.
10:30   Intermission
10:45 485 Screening and structural strategies for the design of selective Leucine-rich repeat kinase 2 (LRRK2) inhibitors
Ijen Chen, Laurent David.
11:15 486 Identification and optimization of toll-like receptor 7 agonists: A retrospective structure-based analysis
Jason K Perry, Randall L Halcomb, Paul A Roetthe, Ryan M McFadden.
11:45 487 Structure-based lead optimization of a novel glycogen synthase kinase 3 beta (GSK-3β) inhibitor
Shuneize E Slater, Gang Fu, Manal Nael, Mitchell A Avery, Robert J Doerksen.

COMP, Emilio Esposito, Scott Wildman Thursday, August 14, 2014

Drug Discovery - PM Session We Appreciate You Staying This Long. And We Reward You with More #awesome #drugDisco talks! #informationisPower
Moscone Center, West Bldg.
Room: 2005
Cosponsored by CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Ryan Coleman, Presiding
1:30 pm - 4:45 pm
1:30 517 Abrogating Ras abnormal function by targeting Ras oligomers: Identification of dimer interface for oncogenic K-Ras
Priyanka P Srivastava, Drew Dolino, Alemayehu A Gorfe.
2:00 518 Insights into the selectivity profile of OXA-232 carbapenemase using covalent docking and molecular dynamics simulations
Thierry Naas, Saoussen Oueslati, Cheickna Cissé, Pascal Retailleau, Bogdan I Iorga.
2:30 pm 519 WITHDRAWN
3:00   Intermission
3:15 520 FEP from Schrodinger: A robust solution for accurate free energy predictions in drug discovery
Woody Sherman
3:45 521 Knowledge-guided docking: Accurate prospective prediction of bound configurations of novel ligands
Ann E. Cleves, Ajay N. Jain.
4:15 522 Quantum mechanics-based macromolecular X-ray refinement: The impact of advanced refinement methods on our understanding of protein:ligand structure and function
Oleg Borbulevych, Joshua A Plumley, Lance M Westerhoff.

SCHB, Joseph Sabol Monday, August 11, 2014

Cyber Security for Small Businesses - AM Session
Moscone Center, South Bldg.
Room: Esplanade Ballroom 301
Cosponsored by CINF
Joseph Sabol, Michael Nordstrom, Organizers
Michael Nordstrom, Presiding
9:30 am - 11:40 am
9:30   Introductory Remarks
9:35 am 12 WITHDRAWN
10:00 13 Protecting intellectual property from world-wide threats and intrusions
Robert Scherer
10:25 14 Cyber security, threats, and intrusions: Perspective from law enforcement
Malcolm K. Palmore
10:50   Panel Discussion
11:35   Concluding Remarks