Technical Program Listing

ACS Chemical Information Division (CINF)
245th ACS National Meeting, Spring 2013
New Orleans, LA (April 7 - 11)

CINF Symposia

J. Garritano, Program Chair

Sunday, April 7, 2013 8:30 am - 11:50 am

Advances in Visualizing and Analyzing Biomolecular Screening Data - AM Session Data-Mining Public Bioactivity Data Morial Convention Center Room: 349 Cosponsored by COMP
Deepak Bandyopadhyay, Jun Huan, Organizers
Deepak Bandyopadhyay, Jun Huan, Presiding
8:30		Introductory Remarks
8:35	1	Characterizing the diversity and biological relevance of the MLPCN assay manifold and screening set Jun Huan, jhuan@ittc.ku.edu, Abstract
9:00	2	New ways to mine disparate screening data in PubChem Evan Bolton, bolton@ncbi.nlm.nih.gov, Abstract
9:25	3	PubChem DataDicer: A data warehouse for rapid querying of bioassay data Lewis Y Geer, lewisg@ncbi.nlm.nih.gov, Lianyi Han, Siqian He, Yanli Wang, Evan E Bolton, Stephen H Bryant. Abstract
9:50	4	PubChem widgets Lianyi Han, hanl@ncbi.nlm.nih.gov, Abstract
10:15		Intermission
10:35	5	Automated structure-activity relationship mining: Connecting chemical structure to biological profiles Mathias Wawer¹, mwawer@broadinstitute.org, David Jaramillo¹, Kejie Li¹, Sigrun Gustafsdottir¹, Vebjorn Ljosa⁴, Nicole Bodycombe¹, Melissa Parkin³, Katherine Sokolnicki⁴, Mark-Anthony Bray⁴, Ellen Winchester³, George Grant³, Cindy Hon¹, Jeremy Duvall², Joshua Bittker², Vlado Dancik¹, Rajiv Narayan⁵, Aravind Subramanian⁵, Wendy Winckler³, Todd Golub⁵, Anne Carpenter⁴, Stuart Schreiber¹, Alykhan Shamji¹, Jürgen Bajorath⁶, Paul Clemons¹. Abstract
11:00	6	Using the bi-clustering SPE for the visualization and analysis of massive amounts of compound-target activity data Dmitrii Rassokhin¹, drassokh@its.jnj.com, Dimitris Agrafiotis², Eric Yang². Abstract
11:25	7	BioAssay Research Database: A platform to support the collection, management, and analysis of chemical biology data Rajarshi Guha¹, guhar@mail.nih.gov, David Lahr², Joshua Bittker², Thomas D.Y. Chung³, Mark Southern⁷, Simon Chatwin², Jeremy J Yang⁴, Oleg Ursu⁴, Christian G Bologa⁴, Tudor I Oprea⁴, Eric Dawson⁵, Shaun R Stauffer⁵, Craig W Lindsley⁵, Uma Vempati⁶, Hande Kucuk⁶, Stephan C Schurer⁶, Stephen Brudz², Paul A Clemons², Andrea de Souza², Noel Southall¹, Dac-Trung Nguyen¹, John Braisted¹, Tyler Peryea¹. Abstract

Sunday, April 7, 2013 8:20 am - 11:45 am

Library Cafes, Intellectual Commons and Virtual Services, Oh My! Charting New Routes for Users into Research Libraries - AM Session Transforming Libraries Morial Convention Center Room: 350 Cosponsored by CHED
Leah Solla, Olivia Bautista Sparks, Teri Vogel, Organizers
Leah Solla, Teri Vogel, Presiding
8:20		Introductory Remarks
8:25	8	Transformation of academic branch libraries Nevenka Zdravkovska, nevenka@umd.edu, Abstract; Presentation (pdf)
8:50	9	Library spaces for scientific computing discovery and learning Andrea Twiss-Brooks, atbrooks@uchicago.edu, Abstract
9:15	10	Heart of the university or how to stay stuck in the middle with you Susanne J Redalje, curie@uw.edu, Lauren Ray. Abstract; Presentation (pdf)
9:40	11	From traditional library organization to functional structure: How does it benefit library users? Erja Kajosalo, kajosalo@mit.edu, Abstract; Presentation (pdf)
10:05		Intermission
10:20	12	Holistic approaches to service: Connecting researchers to libraries through relationship building Kiyomi D. Deards, Kdeards2@unl.edu, Abstract
10:45	13	Ask for research alterations: Emerge with a custom fit Jill E Wilson, jew248@cornell.edu, Leah R McEwen. Abstract
11:10	14	Let's work together: ACS Publications author outreach initiatives and opportunities for libraries Sara Rouhi, S_Rouhi@acs.org, Abstract; Presentation (pdf)

Sunday, April 7, 2013 2:00 pm - 5:15 pm

Advances in Visualizing and Analyzing Biomolecular Screening Data - PM Session Tools, Techniques, Platforms and Software Morial Convention Center Room: 349 Cosponsored by COMP
Deepak Bandyopadhyay, Jun Huan, Organizers
Deepak Bandyopadhyay, Jun Huan, Presiding
2:00	15	3D phylogenetic trees for visualization and analysis of complex datasets Ruben Abagyan^1,2, k6wright@ucsd.edu, Eugene Raush², Maxim Totrov². Abstract
2:25	16	On-line graph mining and visualization of protein-ligand interactome Clara Ng¹, lxi0003@hunter.cuny.edu, Lei Xie^1,2, lxi0003@hunter.cuny.edu. Abstract
2:50	17	Encoded Library Technology data analysis: Finding the grain of sand you want without getting a sunburn Kenneth E Lind, kenneth.e.lind@gsk.com, Neil R Carlson, Ninad V Prabhu, Jeff A Messer. Abstract
3:15		Intermission
3:35	18	Exploring the chemical space of screening results Ed Champness, ed@optibrium.com, Matt Segall, Chris Leeding, James Chisholm, Iskander Yusof, Hector Martinez, Nick Foster. Abstract
4:00	19	How to highlight hits: Advances in visual data analytics tools for HTS data Jesse A. Gordon, jesse.gordon@dotmatics.com, Jess Sager. Abstract
4:25	20	Integrated cheminformatics software for visualizing and analyzing high-throughput screening data Denis Fourches, fourches@email.unc.edu, Alexander Tropsha. Abstract
4:50	21	Integrating design, analysis, and visualization into the drug discovery workflow W. Patrick P. Walters¹, pat_walters@vrtx.com, Carlos Faerman¹, Jonathan Weiss¹, Xiaodan Zhang¹, Roslyn Potter¹, Jun Feng¹, Guy Bemis¹, Susan Roberts², Jason Yuen², Trevor Kramer², Jonathan Christopher³, Jeff Orr³, Brian Goldman¹. Abstract

Sunday, April 7, 2013 2:30 pm - 5:00 pm

Library Cafes, Intellectual Commons and Virtual Services, Oh My! Charting New Routes for Users into Research Libraries - PM Session Online Tools Morial Convention Center Room: 350 Cosponsored by CHED, COMP
Leah Solla, Teri Vogel, Olivia Bautista Sparks, Organizers
Leah Solla, Teri Vogel, Presiding
2:30		Introductory Remarks
2:35	22	Cambridge Structural Database: Moving with the times Susan Henderson, henderson@ccdc.cam.ac.uk, Ian J Bruno. Abstract; Presentation (pdf)
3:00	23	ChemEd DL WikiHyperGlossary: A social semantic information literacy service for digital documents Robert E. Belford¹, rebelford@ualr.edu, Dan Berleant², Michael A. Bauer², Jon L. Holmes³, John W. Moore³. Abstract; Video presentation (.avi)
3:25	24	Navigating scientific resources using wiki-based resources Antony J Williams¹, williamsa@rsc.org, Valery Tkachenko¹, Alexey Pshenichnov¹, Sean Ekins³, Aileen Day², Martin Walker⁴. Abstract; Presentation
3:50	25	CuLLR me collaboration: Models and tools for user-driven eLibraries Dianne Dietrich, dd388@cornell.edu, Leah R McEwen. Abstract

Sunday, April 7, 2013 6:30 pm - 8:30 pm

CINF Scholarship for Scientific Excellence - EVE Session Morial Convention Center Room: 343
Guenter Grethe, Organizers
, Presiding
	26	iBIOMES: Managing and sharing large biomolecular simulation datasets in a distributed environment with iRODS Julien C Thibault¹, julien.thibault@utah.edu, Thomas E Cheatham^2,3, Julio C Facelli^1,3. Abstract
	27	Probing the substrate selectivity of the serotonin and dopamine transporter using structure based techniques Amir Seddik¹, amir.seddik@univie.ac.at, Harald H. Sitte², Gerhard F. Ecker¹. Abstract
	28	New cheminformatics microscopes: Combining semantic web technologies, cheminformatical representations, and chemometrics for understanding and predicting chemical and biological properties Egon L Willighagen, egon.willighagen@maastrichtuniversity.nl, Abstract
	29	Discovery of TLR2 antagonists by virtual screening Manuela S Murgueitio¹, m.murgueitio@fu-berlin.de, Sandra Santos-Sierra², Gerhard Wolber¹. Abstract

Monday, April 8, 2013 8:30 am - 11:55 am

Advances in Visualizing and Analyzing Biomolecular Screening Data - AM Session Experimental Insights, Case Studies, and New Methods Morial Convention Center Room: 349 Cosponsored by COMP
Deepak Bandyopadhyay, Jun Huan, Organizers
Deepak Bandyopadhyay, Jun Huan, Presiding
8:30		Introductory Remarks
8:35	30	Dispensing processes profoundly impact biological assays and computational and statistical analyses Sean Ekins¹, ekinssean@yahoo.com, Joe Olechno², Antony J Williams³. Abstract
9:00	31	On the compound annotation and cleaning the GSK screening collection initiative: The utility of an Inhibition Frequency Index (IFI) Subhas J Chakravorty, subhas.j.chakravorty@gsk.com, James A Chan, Juan Luengo, Nicole M Greenwood, Ioana Popa-Burke, Ricardo Macarron. Abstract
9:25	32	Analyzing screening and similarity searching outcome in light of multiple approaches to the same target Tina Garyantes, garyante@optonline.net, Abstract
9:50		Intermission
10:10	33	Sharing chemical information from screens without revealing structures S. Joshua J. Swamidass¹, swamidass@gmail.com, Matthew Matlock¹, Dimitris K. Agrafiotis². Abstract
10:35	34	Characterization and visualization of compound combination responses in a high throughout setting Rajarshi Guha, guhar@mail.nih.gov, Lesley Mathews, John Keller, Paul Shinn, Craig Thomas, Anton Simeonov, Marc Ferrar. Abstract
11:00	35	Characterizing activity landscapes using network-like similarity graphs to mine antibacterial data Veerabahu Shanmugasundaram¹, veerabahu.shanmugasundaram@pfizer.com, Steven Heck¹, Justin Montgomery¹, Preeti Iyer², Dilyana Dimova², Jürgen Bajorath². Abstract
11:25	36	From hits to leads: Data visualization of chemical scaffolds beyond traditional SAR exploration Tyler Peryea, tyler.peryea@nih.gov, John Braisted, Ajit Jadhav, Rajarshi Guha, Noel Southall, Dac-Trung Nguyen. Abstract
11:50		Concluding Remarks

Monday, April 8, 2013 8:10 am - 11:30 am

Scholarly Communication: New Models, New Media, New Metrics - AM Session Morial Convention Center Room: 350
David Martinsen, William Town, Colin Batchelor, Organizers
David Martinsen, Presiding
8:10		Introductory Remarks
8:15	37	Evolution of ACS DivCHED CCCE ConfChem: Gopher servers to the social semantic web Robert E Belford¹, rebelford@ualr.edu, Nitin Agarwal², Steven Leimberg², Jon L. Holmes³. Abstract
8:45	38	Data enhancing the RSC Archive Colin Batchelor¹, batchelorc@rsc.org, Ken Karapetyan², Alexey Pshenichnov², David Sharpe¹, Jon Steele¹, Valery Tkachenko², Antony Williams². Abstract
9:15	39	NIST-journal cooperation to improve the quality of published experimental data: Pre-acceptance evaluation and on-line tools Robert D. Chirico¹, robert.chirico@nist.gov, Michael Frenkel¹, Joseph W. Magee¹, Vladimir V. Diky¹, Kenneth Kroenlein¹, Chris D. Muzny¹, Andrei F. Kazakov¹, Ilmutdin M. Abdulagatov¹, Gary R. Hardin¹, Theodoor W. de Loos², John P. O'Connell³, Clare McCabe⁴, Joan F. Brennecke⁵, Paul M. Mathias⁶, Anthony R. H. Goodwin⁷, Jiangtao Wu⁸, Kenneth N. Marsh⁹, Ronald D. Weir¹⁰, William E. Acree, Jr.¹¹, Agilio Pádua¹², W. M. (Mickey) Haynes¹, Daniel G. Friend¹, Andreas Mandelis¹³, Vicente Rives¹⁴, Christoph Schick¹⁵, Sergey Vyazovkin¹⁶, Ella Chen¹⁷. Abstract
9:45		Intermission
10:00	40	Reproducibility in cheminformatics and computational chemistry research: Certainly we can do better than this Gregory A. Landrum, Gregory.Landrum@novartis.com, Abstract
10:30	41	Reproducible research applied to cheminformatics experiments Paul J Kowalczyk, paul.kowalczyk@scynexis.com, Abstract
11:00	42	Mythbusting scientific knowledge transfer with nanoHUB.org: Collaborative research and dissemination with quantifiable impact on research and education Gerhard Klimeck, gecko@purdue.edu, Abstract

Monday, April 8, 2013 1:30 pm - 5:30 pm

FoodInformatics: Applications of Chemical Information to Food Chemistry - PM Session Morial Convention Center Room: 349 Cosponsored by AGFD
Jose Medina-Franco, Karina Martinez Mayorga, Organizers
Jose Medina-Franco, Presiding
1:30		Introductory Remarks
1:35	43	Soft and fuzzy approach to food informatics Gerald M Maggiora, gerry.maggiora@gmail.com, Abstract
2:00	44	Exploring the chemical space of flavors and fragrances with the chemical universe database Jean-Louis Reymond¹, jean-louis.reymond@ioc.unibe.ch, Lars Ruddigkeit¹, Mahendra Awale¹, Guillaume Godin². Abstract
2:25	45	Tracing pharmacophore determinants of natural- and nutritional-like components in epigenetics and metabolism Alberto Del Rio, alberto.delrio@gmail.com, Abstract
2:50	46	Reverse pharmacognosy: From molecules to active ingredients Quoc Tuan Do, quoctuan.do@greenpharma.com, Sylvain Blondeau, Philippe Bernard. Abstract
3:15	47	Flavor network: Exploring the principles of food pairing Sebastian E Ahnert¹, sea31@cam.ac.uk, Yong-Yeol Ahn², Albert-Laszlo Barabasi³. Abstract
3:40		Intermission
3:50	48	USP reference standards as value-added information sources in the Food Chemicals Codex (FCC) Christina L. Cole, clc@usp.org, Abstract
4:15	49	Reaxys as an information resource for food chemistry David Evans¹, david.evans@reedelsevier.ch, Juergen Swienty-Busch². Abstract
4:40	50	Profiling the trace metal composition of wine as a function of storage temperature and packaging type Helene Hopfer^1,2, hhopfer@ucdavis.edu, Jenny Nelson³, Carolyn L Doyle^1,2, Hildegarde Heymann¹, Alyson E. Mitchell^2,4, Susan E. Ebeler^1,2. Abstract
5:05	51	Mining the protein space to determine prevalence of fragments identical with allergenic epitopes - chicken egg protein fragments as an example Piotr Minkiewicz, minkiew@uwm.edu.pl, Monika Protasiewicz, Małgorzata Darewicz, Karolina Hurman, Anna Iwaniak. Abstract

Monday, April 8, 2013 1:00 pm - 5:30 pm

Scholarly Communication: New Models, New Media, New Metrics - PM Session Morial Convention Center Room: 352 Cosponsored by YCC
William Town, Colin Batchelor, David Martinsen, Organizers
Colin Batchelor, William Town, Presiding
1:00		Introductory Remarks
1:05	52	Supplementary journal article materials: Summary of the NISO/NFAIS recommendations David P Martinsen, d_martinsen@acs.org, Abstract
1:35	53	Digital research that is discoverable, citable, and linked to primary research literature: The Data Citation Index Daphne Grecchi, Daphne.Grecchi@thomsonreuters.com, Abstract
2:05	54	From inception to collaboration to publication: A complete integrated research management platform for researchers Judy Chen, j_chen@acs.org, Abstract
2:35		Intermission
2:50	55	Evolving with our community: The RSC's approach to the challenges and opportunities of scientific communication Richard Kidd, kiddr@rsc.org, James Milne. Abstract
3:20	56	We're not in Kansas anymore Roger Schenck, rschenck@cas.org, Abstract
3:50	57	Challenging, cajoling, and rewarding the community for their contributions to online chemistry Antony J Williams¹, tony27587@gmail.com, Valery Tkachenko¹, Alexey Pshenichnov¹, Will Russell², Jack Rumble², David Leeming². Abstract
4:20		Intermission
4:30	58	Science comedian's guide to communicating science to general audiences Brian Malow, brian.malow@naturalsciences.org, Abstract

Monday, April 8, 2013 1:15 pm - 5:15 pm

Food for Thought: Alternative Careers in Chemistry - PM Session Morial Convention Center Room: 350 Cosponsored by PROF, YCC
Donna Wrublewski, Patricia Meindl, Organizers
Patricia Meindl, Presiding
1:15		Introductory Remarks
1:20	59	From studying block copolymers to chemical information: A journey of an alternative chemistry career as an academic science librarian Vincent F Scalfani, vfscalfani@ua.edu, Abstract
1:50	60	Successful careers in science: Why moving away from the bench brings you closer to advancing research Lily Khidr, l.khidr@elsevier.com, Abstract
2:20	61	Cheminformatics career at the Royal Society of Chemistry, UK Colin Batchelor, batchelorc@rsc.org, Abstract
2:50	62	Patent law as a non-traditional career in chemistry Sarah P Hasford, shasford@mcguirewoods.com, Abstract
3:20		Intermission
3:35	63	Role of personal interests, motivation, and timing in the transitioning to a new career Svetla Baykoucheva, sbaykouc@umd.edu, Abstract
4:05	64	From the bench to the board Rebecca Boudreaux, rebecca@oberonfuels.com, Abstract
4:35	65	Political "science": Opportunities for chemists in science policy Ticora V Jones, ticjones@usaid.gov, Abstract
5:05		Concluding Remarks

Monday, April 8, 2013 8:00 pm - 10:00 pm

Sci-Mix - EVE Session Morial Convention Center Room: Hall D
Jeremy Garritano, Organizers
, Presiding
	1	Characterizing the diversity and biological relevance of the MLPCN assay manifold and screening set Jun Huan, jhuan@ittc.ku.edu, Abstract
	4	PubChem widgets Lianyi Han, hanl@ncbi.nlm.nih.gov, Abstract
	6	WITHDRAWN
	16	On-line graph mining and visualization of protein-ligand interactome Clara Ng¹, lxi0003@hunter.cuny.edu, Lei Xie^1,2, lxi0003@hunter.cuny.edu. Abstract
	17	Encoded Library Technology data analysis: Finding the grain of sand you want without getting a sunburn Kenneth E Lind, kenneth.e.lind@gsk.com, Neil R Carlson, Ninad V Prabhu, Jeff A Messer. Abstract
	19	How to highlight hits: Advances in visual data analytics tools for HTS data Jesse A. Gordon, jesse.gordon@dotmatics.com, Jess Sager. Abstract
	26	iBIOMES: Managing and sharing large biomolecular simulation datasets in a distributed environment with iRODS Julien C Thibault¹, julien.thibault@utah.edu, Thomas E Cheatham^2,3, Julio C Facelli^1,3. Abstract
	28	New cheminformatics microscopes: Combining semantic web technologies, cheminformatical representations, and chemometrics for understanding and predicting chemical and biological properties Egon L Willighagen, egon.willighagen@maastrichtuniversity.nl, Abstract
	29	Discovery of TLR2 antagonists by virtual screening Manuela S Murgueitio¹, m.murgueitio@fu-berlin.de, Sandra Santos-Sierra², Gerhard Wolber¹. Abstract
	31	On the compound annotation and cleaning the GSK screening collection initiative: The utility of an Inhibition Frequency Index (IFI) Subhas J Chakravorty, subhas.j.chakravorty@gsk.com, James A Chan, Juan Luengo, Nicole M Greenwood, Ioana Popa-Burke, Ricardo Macarron. Abstract
	32	Analyzing screening and similarity searching outcome in light of multiple approaches to the same target Tina Garyantes, garyante@optonline.net, Abstract
	33	WITHDRAWN
	36	From hits to leads: Data visualization of chemical scaffolds beyond traditional SAR exploration Tyler Peryea, tyler.peryea@nih.gov, John Braisted, Ajit Jadhav, Rajarshi Guha, Noel Southall, Dac-Trung Nguyen. Abstract
	41	Reproducible research applied to cheminformatics experiments Paul J Kowalczyk, paul.kowalczyk@scynexis.com, Abstract
	46	Reverse pharmacognosy: From molecules to active ingredients Quoc Tuan Do, quoctuan.do@greenpharma.com, Sylvain Blondeau, Philippe Bernard. Abstract
	59	From studying block copolymers to chemical information: A journey of an alternative chemistry career as an academic science librarian Vincent F Scalfani, vfscalfani@ua.edu, Abstract
	66	From virtual screening to real taste modulators: Bitter blockers and sweetness enhancers Quoc Tuan Do², quoctuan.do@greenpharma.com, Terry L. Peppard¹, John Scire¹, Philippe Bernard². Abstract
	67	Navigation through chemogenomics data with SPID Austin B Yongye¹, José L Medina-Franco², jose.medina.franco@gmail.com. Abstract
	68	Inferring odor detection threshold (ODT) using chemical structure based properties Jae Hong Shin, shin37@indiana.edu, Sebastian E. Ahnert, David J. Wild, Yong-Yeol Ahn. Abstract
	70	ChEMBL tools and services: Creating bridges between cheminformatics and bioinformatics Mark Davies, mdavies@ebi.ac.uk, Louisa J. Bellis, A. Patricia Bento, Jon Chambers, Anna Gaulton, Anne Hersey, Yvonne Light, George Papadatos, John P. Overington. Abstract
	72	About the impact of open access bioassay data on cheminformatic approaches Barbara Zdrazil, barbara.zdrazil@univie.ac.at, Gerhard F. Ecker. Abstract
	80	PubChem BioAssay: A public database for chemical biology data Yanli Wang, ywang@ncbi.nlm.nih.gov, Abstract
	84	Open PHACTS: Meaningful linking of preclinical drug discovery knowledge Egon L Willighagen¹, egon.willighagen@maastrichtuniversity.nl, Christian Brenninkmeijer², Chris T Evelo¹, Lee Harland³, Alasdair J.G. Gray², Carole Goble², Andra Waagmeester¹, Antony J Williams⁴. Abstract
	89	Making hidden data discoverable: How to build effective drug discovery engines? Sebastian Radestock, s.radestock@elsevier.com, Jürgen Swienty-Busch. Abstract
	92	Chemical science that underpins the Reaxys database Juergen Swienty-Busch¹, j.swienty-busch@elsevier.com, Pieder Caduff², David Evans². Abstract
	96	Intuitive and integrated browsing of reactions, structures, and citations: The Roche experience Fausto Agnetti¹, Michael Bensch¹, Hermann Biller¹, Martin Blapp¹, Ben Cheikh², Gerd Blanke¹, Joerg Degen¹, Bernard Dienon¹, Thomas Doerner¹, Gunther Doernen¹, Frieda Farshchian¹, Werner Gotzeina¹, Peter Hilty¹, Ralf Horstmoeller¹, Thomas Jeker¹, Brian Jones¹, Michael Kappler², mick.kappler@roche.com, Aslam Momin², Antonio Regoli¹, Denis Ribaud¹, Bernard Starck¹, Daniel Stoffler¹, Klaus Weymann¹, Padmanabha Udupa². Abstract
	101	Withdrawn
	109	Novel in silico prediction algorithms for the design of stable and more effective proteins Francisco G Hernandez-Guzman, francisco.hernandez@accelrys.com, Velin Spassov, Lisa Yan. Abstract
	110	Advanced structural modeling of biologics with BioLuminate David A Pearlman, Tyler Day, Kathryn Loving, David Rinaldo, Noeris Salam, Dora Warshaviak, Kai Zhu, Woody Sherman, woody.sherman@schrodinger.com. Abstract
	118	Mining frequent itemsets: Constructing topological pharmacophores using pharmacophore feature pairs Paul J Kowalczyk, paul.kowalczyk@scynexis.com, Abstract
	119	Lexichem: Not another chemical nomenclature app Edward O Cannon, ed.cannon@eyesopen.com, Abstract

Tuesday, April 9, 2013 8:15 am - 11:55 am

Linking Bioinformatic Data and Cheminformatic Data - AM Session Morial Convention Center Room: 349
Ian Bruno, John Overington, Organizers
Ian Bruno, Presiding
8:15		Introductory Remarks
8:20	69	Integrating chemical and biological structural information Gary Battle, battle@ebi.ac.uk, Jose Dana, Saqib Mir, Tom Oldfield, Sameer Velankar, Gerard Kleywegt. Abstract
8:45	70	ChEMBL tools and services: Creating bridges between cheminformatics and bioinformatics Mark Davies, mdavies@ebi.ac.uk, Louisa J. Bellis, A. Patricia Bento, Jon Chambers, Anna Gaulton, Anne Hersey, Yvonne Light, George Papadatos, John P. Overington. Abstract
9:10	71	Pharmacological profiling of drugs by linking chemoinformatics and bioinformatics data Olivier Taboureau, otab@cbs.dtu.dk, Abstract
9:35	72	About the impact of open access bioassay data on cheminformatic approaches Barbara Zdrazil, barbara.zdrazil@univie.ac.at, Gerhard F. Ecker. Abstract
10:00		Intermission
10:15	73	Biological target identification through combination of 3D molecular similarity and lexical similarity of clinical effects Emmanuel R Yera, ajain@jainlab.org, Ann E Cleves, Ajay N Jain, ajain@jainlab.org. Abstract
10:40	74	In silico prediction of gene expression profiles for drug-like compounds based on their structural formulae Alexey Lagunin, alexey.lagunin@ibmc.msk.ru, Sergey Ivanov, Anastassia Rudik, Dmitry Filimonov, Vladimir Poroikov. Abstract
11:05	75	CAS’ bioactivity and target indicators provide new insights for scientists working at the interface of chemistry and biology Roger Schenck, rschenck@cas.org, Abstract
11:30	76	Jikitou biomedical question answering system: Using multiple resources to answer biomedical questions Michael A. Bauer^1,2, mabauer@ualr.edu, Robert E. Belford³, Daniel Berleant¹, Roger A. Hall¹. Abstract

Tuesday, April 9, 2013 8:30 am - 11:55 am

Public Databases Serving the Chemistry Community - AM Session Morial Convention Center Room: 350
Antony Williams, Sean Ekins, Organizers
Sean Ekins, Presiding
8:30		Introductory Remarks
8:35	77	PubChem: A community driven resource Evan Bolton, bolton@ncbi.nlm.nih.gov, Abstract
9:05	78	NCI/CADD chemical structure Web services Markus Sitzmann, sitzmann@helix.nih.gov, Alexey V. Zakharov, Laura Guasch Pàmies, Marc C. Nicklaus. Abstract
9:35	79	ChemSpider: Disseminating data and enabling an abundance of chemistry platforms Antony J Williams¹, williamsa@rsc.org, Valery Tkachenko¹, Ken Karapetyan¹, Alexey Pshenichnov¹, Dmitry Ivanov¹, Colin Batchelor², Jon Steele², David Sharpe². Abstract
10:05		Intermission
10:20	80	PubChem BioAssay: A public database for chemical biology data Yanli Wang, ywang@ncbi.nlm.nih.gov, Abstract
10:50	81	Chemistry-related resources at the Protein Data Bank in Europe Gary Battle, battle@ebi.ac.uk, Gerard Kleywegt, Sameer Velankar, Tom Oldfield, Swanand Gore, Saqib Mir, Jose Dana. Abstract
11:20	82	Architecture for an open science molecular compound database Egon L Willighagen, egon.willighagen@maastrichtuniversity.nl, Abstract
11:50		Concluding Remarks

Tuesday, April 9, 2013 1:55 pm - 5:30 pm

Linking Bioinformatic Data and Cheminformatic Data - PM Session Morial Convention Center Room: 349
Ian Bruno, John Overington, Organizers
John Overington, Presiding
1:55	83	Linking chemical biology information within PubChem Evan Bolton, bolton@ncbi.nlm.nih.gov, Abstract
2:20	84	Open PHACTS: Meaningful linking of preclinical drug discovery knowledge Egon L Willighagen¹, egon.willighagen@maastrichtuniversity.nl, Christian Brenninkmeijer², Chris T Evelo¹, Lee Harland³, Alasdair J.G. Gray², Carole Goble², Andra Waagmeester¹, Antony J Williams⁴. Abstract
2:45	85	Extracting more value from data silos: Using the semantic web to link chemistry and biology for innovation Derek Scuffell¹, derek.scuffell@syngenta.com, Philip Ashworth². Abstract
3:10	86	Roundtripping between small-molecule and biopolymer representations Noel M O'Boyle¹, noel@nextmovesoftware.com, Evan Bolton², Roger A Sayle¹. Abstract
3:35		Intermission
3:50	87	Representing and registeristing antibody-drug conjugates Keith T Taylor, keith.taylor@accelrys.com, Burton L Leland, William L Chen, Young-Mi Kwon. Abstract
4:15	88	Mining chemical and biological data for trends: Visualizing structured numeric data from ELNs Philip J Skinner, philip.skinner@perkinelmer.com, Phil McHale, Amy Kallmerton, Megean Schoenberg, Anis Khimani, Kate Blanchard, Michael Swartz. Abstract
4:40	89	Making hidden data discoverable: How to build effective drug discovery engines? Sebastian Radestock, s.radestock@elsevier.com, Jürgen Swienty-Busch. Abstract
5:05	90	Applying the law of parsimony in molecular design Alberto Del Rio, alberto.delrio@gmail.com, Abstract

Tuesday, April 9, 2013 2:00 pm - 5:25 pm

Public Databases Serving the Chemistry Community - PM Session Morial Convention Center Room: 350
Antony Williams, Sean Ekins, Organizers
Antony Williams, Presiding
2:00		Introductory Remarks
2:05	91	Local and remote tracking of molecular dynamics data for global dissemination Julien C Thibault¹, julien.thibault@utah.edu, Thomas E Cheatham^2,3, Julio C Facelli^1,3. Abstract
2:35	92	Chemical science that underpins the Reaxys database Juergen Swienty-Busch¹, j.swienty-busch@elsevier.com, Pieder Caduff², David Evans². Abstract
3:05	93	ChemReact: A free database containing more than 524,000 reactions available at your fingertips Valentina Eigner-Pitto, ve@infochem.de, Hans Kraut, Heinz Saller, Heinz Matuszczyk, Josef Eiblmaier, Peter Loew. Abstract
3:35		Intermission
3:50	94	Navigating between patents, papers, abstracts, and databases using public sources and tools Christopher Southan¹, Sean Ekins², ekinssean@yahoo.com. Abstract
4:20	95	ChemSpider reactions: Delivering a free community resource of chemical syntheses Valery Tkachenko¹, tkachenkov@rsc.org, Colin Batchelor², Ken Karapetyan¹, David Sharpe², Antony J Williams¹. Abstract
4:50	96	Intuitive and integrated browsing of reactions, structures, and citations: The Roche experience Fausto Agnetti¹, Michael Bensch¹, Hermann Biller¹, Martin Blapp¹, Ben Cheikh², Gerd Blanke¹, Joerg Degen¹, Bernard Dienon¹, Thomas Doerner¹, Gunther Doernen¹, Frieda Farshchian¹, Werner Gotzeina¹, Peter Hilty¹, Ralf Horstmoeller¹, Thomas Jeker¹, Brian Jones¹, Michael Kappler², mick.kappler@roche.com, Aslam Momin², Antonio Regoli¹, Denis Ribaud¹, Bernard Starck¹, Daniel Stoffler¹, Klaus Weymann¹, Padmanabha Udupa². Abstract
5:20		Concluding Remarks

Wednesday, April 10, 2013 8:30 am - 11:50 am

Balancing Chemistry on the Head of a Pin: Multi-Parameter Optimization - AM Session Morial Convention Center Room: 349
Edmund Champness, Matthew Segall, Organizers
Edmund Champness, Matthew Segall, Presiding
8:30		Introductory Remarks
8:35	97	Exploiting a more polar property space in the design of brain penetrant molecules Anabella Villalobos, anabella.villalobos@pfizer.com, Travis T Wager, Xinjun J Hou, Patrick R Verhoest. Abstract
9:05	98	Multi-criteria drug discovery: Recent results in building predictive models, combining predictions, and generating new chemistry ideas Brian B Masek, brian.masek@certara.com, Fabian Boes, Richard Cramer, Roman Dorfman, Stephan Nagy, Lei Wang, Bernd Wendt. Abstract
9:35	99	Implementation of multi-criteria decision making (MCDM) tools in early drug discovery processes Marie Ledecq, marie.ledecq@ucb.com, Abstract
10:05		Intermission
10:20	100	Being suitably sensitive: Balancing competing performance criteria for in silico models Robert D Clark, bob@simulations-plus.com, Marvin Waldman, Jinhua Zhang, Adam C. Lee, Michael S. Lawless. Abstract
10:50	101	Withdrawn
11:20	102	Finding multi-parameter rules for successful optimization Matthew Segall, matt.segall@optibrium.com, Iskander Yusof, Edmund Champness. Abstract

Wednesday, April 10, 2013 8:30 am - 11:55 am

Public Databases Serving the Chemistry Community - AM Session Morial Convention Center Room: 350
Antony Williams, Sean Ekins, Organizers
Antony Williams, Sean Ekins, Presiding
8:30		Introductory Remarks
8:35	103	Universal SMILES: Finally, a canonical SMILES string? Noel M O'Boyle, baoilleach@gmail.com, Abstract
9:05	104	Analysis of tautomerism in databases of commercially available compounds Laura Guasch, lguasch@helix.nih.gov, Markus Sitzmann, Marc C Nicklaus. Abstract
9:35	105	RSC chemical validation and standardization platform: A potential path to quality-conscious databases Ken Karapetyan¹, karapetyank@rsc.org, Valery Tkachenko¹, Colin Batchelor², David Sharpe², Antony Williams¹. Abstract
10:05		Intermission
10:20	106	Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates Christopher Southan¹, Anthony J Williams², Sean Ekins³, ekinssean@yahoo.com. Abstract
10:50	107	One size fits all or how to find the needle in the haystack? Juergen Swienty-Busch, j.swienty-busch@elsevier.com, Abstract
11:20	108	Pistoia Alliance AppStore: Apps for life sciences R&D Alex M Clark, aclark@molmatinf.com, Abstract
11:50		Concluding Remarks

Wednesday, April 10, 2013 1:30 pm - 3:10 pm

Computational De novo Protein and Peptide Design - PM Session Morial Convention Center Room: 349 Cosponsored by COMP
Rachelle Bienstock, Organizers
Rachelle Bienstock, Presiding
1:30		Introductory Remarks
1:45	109	Novel in silico prediction algorithms for the design of stable and more effective proteins Francisco G Hernandez-Guzman, francisco.hernandez@accelrys.com, Velin Spassov, Lisa Yan. Abstract
2:10	110	Advanced structural modeling of biologics with BioLuminate David A Pearlman, Tyler Day, Kathryn Loving, David Rinaldo, Noeris Salam, Dora Warshaviak, Kai Zhu, Woody Sherman, woody.sherman@schrodinger.com. Abstract
2:35	111	Virtual mutagenesis for optimizing antibody binding affinity: A prospective study Enrico O. Purisima, enrico.purisima@nrc.ca, Vivcharuk Victor, Traian Sulea, Denis L'Abbé, Yves Durocher, Jason Baardsnes, Maureen O'Connor. Abstract
3:00		Concluding Remarks

Wednesday, April 10, 2013 1:30 pm - 4:50 pm

Advances in Virtual High-Throughput Screening - PM Session Morial Convention Center Room: 350
Joel Freundlich, Sean Ekins, Organizers
Sean Ekins, Presiding
1:30		Introductory Remarks
1:35	112	Setting up a discovery pipeline in KNIME and PipelinePilot: High-throughput de novo design utilizing gigantic virtual chemistry spaces Carsten Detering, detering@biosolveit.com, Abstract
2:00	113	New targets addressed by DEKOIS 2.0: Demanding evaluation kits for objective in-silico screening Frank M. Boeckler, frank.boeckler@uni-tuebingen.de, Matthias R Bauer, Tamer M. I. M. Abdelrehim, Simon M. Vogel. Abstract
2:25	114	PubChem3D: A virtual screening platform Evan Bolton, bolton@ncbi.nlm.nih.gov, Abstract
2:50		Intermission
3:05	115	Dual-event machine learning models to accelerate drug discovery Sean Ekins^1,2, ekinssean@yahoo.com, Robert C Reynolds^3,4, Hiyun Kim⁵, Mi-Sun Koo⁵, Marilyn Ekonomidis⁵, Meliza Talaue⁵, Steve Paget⁵, Lisa Woolhiser⁶, Anne J Lenaerts⁶, Barry A Bunin¹, Nancy Connell⁵, Joel S Freundlich^5,7. Abstract
3:30	116	Virtual high-throughput screening of novel pharmacological agents based on PASS predictions Vladimir V. Poroikov^1,2, vladimir.poroikov@ibmc.msk.ru, Dmitry A. Filimonov¹, Alexey A. Lagunin¹, Tatyana A. Gloriozova¹, Olga A. Tarasova¹, Pavel V. Pogodin^1,2, Marc C. Nicklaus³. Abstract
3:55	117	How GPUs can find your next hit: Accelerating virtual screening with OpenCL Simon Krige¹, simon@cresset-group.com, Mark Mackey¹, Simon McIntosh-Smith², Richard Sessions². Abstract
4:20	118	Mining frequent itemsets: Constructing topological pharmacophores using pharmacophore feature pairs Paul J Kowalczyk, paul.kowalczyk@scynexis.com, Abstract
4:45		Concluding Remarks

Thursday, April 11, 2013 8:00 am - 10:45 am

General Papers - AM Session Morial Convention Center Room: 349
Jeremy Garritano, Organizers
Jeremy Garritano, Presiding
8:00		Introductory Remarks
8:05	119	Lexichem: Not another chemical nomenclature app Edward O Cannon, ed.cannon@eyesopen.com, Abstract
8:30	120	Teach our naming tool to be bilingual: Chinese name-to-structure conversion David Deng, ddeng@chemaxon.com, Daniel Bonniot. Abstract
8:55	121	Withdrawn
9:20		Intermission
9:30	122	Withdrawn
9:55	123	Withdrawn
10:20	124	*Algorithm for efficient conformational equivalence testing without a priori* atomic correspondence or connectivity information Gregory R. Magoon**^1,2, gmagoon@aerodyne.com, William H. Green². Abstract

COMP, Emilio Esposito, Scott Wildman Sunday, April 7, 2013 8:30 am - 11:45 am

Chairs' Prime Choices - AM Session Six Cool Talks #6coolTalks Morial Convention Center Room: 357 Cosponsored by BIOL, CINF, MEDI, PHYS, PROF, YCC
Scott Wildman, Organizers
Scott Wildman, Presiding
8:30	1	Computational approach to understanding allostery in human glutathione synthetase Brandall L. Ingle, Margarita C. De Jesus, Bisesh Shrestha, Mary E. Anderson, Tom R. Cundari.
9:00	2	Mechanisms of stimulation of insulin degrading enzyme (IDE) and substrate specificity of neprilysin (NEP) Mehmet Ozbil, Rajeev Prabhakar.
9:30	3	Force matching-based force field optimization for thermal conductivity prediction Yongjin Lee, Gyeong S. Hwang.
10:00		Intermission
10:15	4	Accelerated molecular dynamics on rotatable dihedrals: An efficient statistical sampling technique with improved accuracy Urmi Doshi, Donald Hamelberg.
10:45	5	Natural atomic orbital representation for optical spectra calculations in the exciton scattering (ES) approach Hao Li, Vladimir Y Chernyak, Sergei Tretiak.
11:15	6	Highly parallel proton transport simulations on Blue Gene/Q Adrian W. Lange, Gard Nelson, Christopher Knight, Yuxing Peng, Gregory A. Voth.

COMP, Emilio Esposito, Scott Wildman Monday, April 8, 2013 8:30 am - 11:45 am

Chairs' Prime Choices - AM Session Six More Cool Talks #6coolTalks Morial Convention Center Room: 357 Cosponsored by BIOL, CINF, MEDI, PHYS, PROF, YCC
Emilio Esposito, Organizers
Emilio Esposito, Presiding
8:30	69	Role of water bridged hydrogen bonds in ubiquinone binding geometries at the Qi site of cytochrome bc1 Bao-Linh Nguyen, Ralph A Wheeler.
9:00	70	Cluster-enhanced lipid partitioning in membrane domains Zhenlong Li, Alemayehu A Gorfe.
9:30	71	Molecular dynamics simulations of uranyl-peroxide nanocapsules in aqueous solution Bess Vlaisavljevich, Pere Miró, Shuxian Hu, Allison Dzubak, Riccardo Spezia, Christopher J. Cramer, Laura Gagliardi.
10:00		Intermission
10:15	72	Computational investigation of the mechanisms for small molecule antagonists of pRb inactivation by HPV-E7 Ara Abramyan, Zhiwei Liu, Vojislava Pophristic.
10:45	73	Developing polarizable potentials for metal-organic materials sorption simulations Christian R Cioce, Keith McLaughlin, Brant Tudor, Ashley Mullen, Jonathan L Belof, Brian Space.
11:15	74	Exploring residue component contributions to dynamical network models of allostery Adam T. VanWart, John Eargle, Zaida Luthey-Schulten, Rommie E. Amaro.

COMP, Emilio Esposito, Scott Wildman Wednesday, April 10, 2013 1:30 pm - 5:35 pm

Collaborative Drug Discovery for Neglected Diseases - PM Session Morial Convention Center Room: 357 Cosponsored by BIOL, CINF, COMP, MEDI, PHYS, PROF, TOXI, YCC
Johanna Jansen, Rommie Amaro, Wendy Cornell, Y. Jane Tseng, Organizers
Rommie Amaro, Presiding
1:30	397	Judging the ACS Teach-Discover-Treat initiative: Lessons learned and directions for the future W. Patrick Walters
2:05	398	Structural plasticity of malarial dihydroorotate dehydrogenases demonstrated by X-ray structural analysis of inhibitor bound complexes Xiaoyi Deng, Farah El Mazouni, Elizabeth J. Goldsmith, Pradipsinh K. Rathod, Margaret A. Phillips.
2:40	399	TDT 2012 Grand Champion: 3D-QSAR-boosted SBVS Paolo Tosco
3:15		Intermission
3:30	400	Cresset Award: Teaching molecular interactions with online interactive pharmacophore modeling David R Koes, Carlos J Camacho.
4:05	401	KNIME Award: Computational workflow for human African trypanosomiasis phosphodiesterase inhibitor identification Khaled M Elokely, Robert J Doerksen.
4:40	402	OpenEye Award: Public domain chemical databases for neglected disease drug discovery George Nicola, Tiqing Liu, Michael Gilson.
5:15		Panel Discussion

COMP, Emilio Esposito, Scott Wildman Sunday, April 7, 2013 8:30 am - 11:45 am

Computational Study of Water - AM Session #H2O is like OxyClean(R). It Catalyzes in Biological Systems and Materials! Morial Convention Center Room: 355 Cosponsored by BIOL, CINF, MEDI, PHYS
Emilio Esposito, Organizers
Seonah Kim, Presiding
8:30	7	Autocatalytic and cooperatively-stabilized dissociative adsorption of water on stepped metal surfaces Davide Donadio, Rengin Pekoz, Svenja Worner, Luca M Ghiringhelli, Luigi Delle Site.
9:00	8	Role of environment in the catalysis of the MutY DNA repair enzyme Elizabeth Brunk, Jeremey S Arey, Ursula Rothlisberger.
9:30	9	6N-D water and small molecule distributions from 3D-RISM Daniel J. Sindhikara, Fumio Hirata.
10:00		Intermission
10:15	10	Predicting the displacement of water molecules from protein hydration sites due to small molecule binding David J Huggins
10:45	11	Advances in the treatment of water in drug discovery: Applications to affinity and selectivity design Robert Abel, Goran Krilov, Lingle Wang, Woody Sherman.
11:15	12	Long-range hydrogen-bond structure in aqueous solutions Richard H Henchman, Sheeba J Irudayam.

COMP, Sunday, April 7, 2013 1:30 pm - 4:30 pm

These Materials Rock! @matSci: Morial Convention Center Room: 356

COMP, Emilio Esposito, Scott Wildman Sunday, April 7, 2013 1:30 pm - 5:15 pm

Computational Study of Water - PM Session #H2O @interfaces == Water at Interfaces. Morial Convention Center Room: 355 Cosponsored by BIOL, CINF, MEDI, PHYS
Emilio Esposito, Organizers
Robert Paton, Presiding
1:30	35	WITHDRAWN
2:00	36	Effects of charge transfer on ion adsorption to the liquid water/vapor interface Marielle Soniat, Steven W. Rick.
2:30	37	Computational studies of aqueous and ionic liquids interfaces liem dang
3:00		Intermission
3:15	38	Crossing the line: Thermodynamic and structural signatures of methane hydration across the water-vapor interface Jesse Spencer, Riccardo Baron, Valeria Molinero.
3:45	39	Probing vapor-liquid nucleation of water with advanced simulation method Troy D Loeffler, Bin Chen.
4:15	40	Modeling vibrational sum-frequency spectra of dicarboxylic acids at the water/air interface Nicholas A Valley, Geraldine L Richmond.
4:45	41	Water under nanoscopic hydrophobic confinement: Phase behavior, sublimation mechanism, and a novel monolayer ice Andrew L Ferguson, Nicolas Giovambattista, Peter J Rossky, Athanassios Z Panagiotopoulos, Pablo G Debenedetti.

COMP, Emilio Esposito, Scott Wildman Monday, April 8, 2013 8:30 am - 11:45 am

Computational Study of Water - AM Session Developing a Deeper Understanding of #H2O Morial Convention Center Room: 355 Cosponsored by BIOL, CINF, MEDI, PHYS
Emilio Esposito, Organizers
Sami Jaffar, Presiding
8:30	75	Liquid water from first principles: The importance of exact exchange, dispersion interactions, and nuclear quantum effects Robert A. DiStasio Jr., Biswajit Santra, Zhaofeng Li, Roberto Car.
9:00 am	76	WITHDRAWN
9:30	77	Development of a polarizable water model for solution simulations Hao Hu
10:00		Intermission
10:15	78	How different is ionic and hydrophobic solvation: DFT vs. point charge models Marcel D Baer, Christopher J Mundy, Gregory K Schenter.
10:45	79	Approaches for getting benchmark structures and thermodynamics of large water clusters Berhane Temelso, George C. Shields.
11:15	80	Properties of water and ice from DFT simulations Joost VandeVondele

COMP, Emilio Esposito, Scott Wildman Sunday, April 7, 2013 8:30 am - 11:45 am

Drug Discovery - AM Session Target-Based: Having the Target in Site for #DrugDisco is More Than Half the Battle #GIjoe Morial Convention Center Room: 353 Cosponsored by CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Zoe Cournia, Presiding
8:30	13	Design of novel TLR antagonists by molecular modeling Manuela S Murgueitio, Sandra Santos-Sierra, Gerhard Wolber.
9:00	14	Discovery of novel Arp2/3 inhibitors through computer-aided design George Patargias, Andrew W Baggett, Bradley J Nolen, Zoe Cournia.
9:30	15	Computer-aided Design in Drug Discovery: Featuring case studies of pharmacological targets in prostate cancer Eleonora Gianti, Randy J Zauhar.
10:00		Intermission
10:15	16	Computational approaches in designing allosteric inhibitors for ITK kinase Ray J Unwalla, David R Anderson, David C Limburg, Charlie Choi, Mihir D Parikh, Ravi Kurumbail, Ann Aulabaugh, Weidong Ding, Nicole Caspers, Seungil Han, Jeffrey Ohren, Hong Wang, Quintus Medley, Subarna Shakya.
10:45	17	Structural recognition between TWEAK and Fn14: A prelude to discovery of inhibitors for Fn14-TWEAK association Pooja Narang, Harshil Dhruv, Joseph Loftus, Joachim Petit, Michael Berens, Nhan Tran, Nathalie Meurice.
11:15	18	Hydration entropy from computer simulations Roland G Huber, Julian E Fuchs, Susanne von Grafenstein, Monika Laner, Hannes G. Wallnöfer, Nemja Abdelkader, Romano T Kroemer, Klaus R Liedl.

COMP, Emilio Esposito, Scott Wildman Sunday, April 7, 2013 1:30 pm - 5:15 pm

Drug Discovery - PM Session Ligand-Based: We Got your Ligands for Ya! #DrugDisco Morial Convention Center Room: 353 Cosponsored by BIOL, CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Caley Allen, Presiding
1:30	42	Whole template CoMFA applies benefits of topomer alignments within the original CoMFA context Richard D Cramer
2:00	43	Design of new potent inhibitors for the GSK3-beta kinase N. R. Jena
2:30	44	Application of fragment-based drug design to the discovery of novel anti-HIV microbicides Olga Tarasova, Dmitry Filimonov, Vladimir Poroikov.
3:00	45	Pharmacophore models of competitive TRPV1 antagonists based on open data Daria A. Tsareva, Gerhard F. Ecker.
3:30		Intermission
3:45	46	Scaffold hopping for aromatic rings: Can MM compete with QM? Tim Cheeseright, Mark Mackey.
4:15	47	Conformational and pharmacophoric features within the macrocyclic spiroimine toxins family Rómulo Aráoz, Jordi Molgó, Bogdan I. Iorga.
4:45	48	Predictive models to better understand the nuances for the oxime-reactivation of cyclosarin, sarin, tabun, and VX inactivated acetylcholinesterase Emilio Xavier Esposito, Terry R Stouch, Troy Wymore, Jeffry D Madura.

COMP, Emilio Esposito, Scott Wildman Monday, April 8, 2013 8:30 am - 11:45 am

Drug Discovery - AM Session Methodology: Old Problems Require New Solutions. #DrugDisco #answersToYourProblems Morial Convention Center Room: 353 Cosponsored by BIOL, CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Kameron Jorgensen, Presiding
8:30	81	Automated planning of relative free energy calculations David L Mobley, Shuai Liu, Teng Lin, Yujie Wu, Robert Abel.
9:00	82	Binding site models for affinity prediction guided by protein structure Rocco Varela, Ajay N Jain.
9:30	83	Enhanced sampling in ligand and polypeptide docking with Glide Matt Repasky, Jay Banks, Annabhimoju Ramakrishna, Ivan Tubert-Brohman.
10:00		Intermission
10:15	84	Integration of cheminformatics and molecular simulations approaches for accurate prediction of native-like ligand binding poses Regina Politi, Feng Ding, Nikolay V Dokholyan, Alexander Tropsha.
10:45	85	ProBiS tools: Algorithm, database, and web-server for predicting and modeling of pharmaceutically interesting proteins Dusanka Janezic
11:15	86	QSAR modeling of imbalanced high-throughput screening data in PubChem Alexey V Zakharov, Markus Sitzmann, Marc C Nicklaus.

COMP, Emilio Esposito, Scott Wildman Monday, April 8, 2013 1:30 pm - 5:15 pm

Drug Discovery - PM Session Chemical and Structural Informatics: The Most Valuable Commodity I Know of is Information. - Gordon Gekko #informatics #WallStreet Morial Convention Center Room: 353 Cosponsored by BIOL, CINF, MEDI
Scott Wildman, Y. Jane Tseng, Organizers
Terry Stouch, Presiding
1:30	110	Measuring complexity and self-similarity of chemical structures in drug discovery Modest von Korff, Thomas Sander.
2:00	111	Knowledge-based chemical fragment analysis in protein binding sites Edith Chan, David Selwood, Roman Laskowski.
2:30	112	Return of the tautomers: Toward a global model of tautomerism Robert Fraczkiewicz, Marvin Waldman, Robert D. Clark, Walter S. Woltosz.
3:00 pm	113	WITHDRAWN
3:30		Intermission
3:45	114	Protein mapping using FTMap with user-defined probe sets Scott E Mottarella, Dima Kozakov, Sandor Vajda.
4:15	115	Statistical limits of molecular scoring Gregory A Ross, Garrett M Morris, Philip C Biggin.
4:45	116	Boosting virtual screening enrichments using data fusion: Coalescing 2D fingerprints, shape, and docking G. Madhavi Sastry, Woody Sherman.

COMP, Emilio Esposito, Scott Wildman Tuesday, April 9, 2013 8:30 am - 11:45 am

Drug Discovery - AM Session ADME/Tox: Designing the Drug is Easy. The Hard Part is Understanding How the Drug Interacts #DrugDisco @acsCOMPprog Morial Convention Center Room: 353 Cosponsored by BIOL, CINF, MEDI, TOXI
Scott Wildman, Y. Jane Tseng, Organizers
Kira Armacost, Kira Armacost, Presiding
8:30	151	Bioclipse-OpenTox: Interactive predictive toxicology Egon Willighagen, Barry Hardy, Nina Jeliazkova, Ola Spjuth.
9:00	152	Development of QSAR models for prediction of hepatotoxicity using post-market data from FDA's AERS database Xiao Zhu, Barbara L. Minnier, Naomi L. Kruhlak.
9:30	153	Consensus prediction of skin permeability and sensitization using cheminformatics approaches Eugene Muratov, Vinicius Alves, Denis Fourches, Judy Strickland, Carolina Andrade, Alexander Tropsha.
10:00		Intermission
10:15	154	Accurate calculations of partition coefficients (log P_OW and log P_MW) with atomistic simulation methods Thorsten Köddermann, Axel W Arnold, Dirk Reith.
10:45	155	Chemistry-Wide Association Studies (CWAS): Determining joint mutagenic effects of co-occurring chemical features Yen Low, Alexander Sedykh, Denis Fourches, Alexander Golbraikh, Alexander Tropsha.
11:15	156	Progress in predicting pKa of drug-like molecules with ab initio methods Art D. Bochevarov, Dale A. Braden, Dean M. Philipp, Jeremy R. Greenwood.

COMP, Emilio Esposito, Scott Wildman Tuesday, April 9, 2013 1:30 pm - 5:15 pm

Drug Discovery - PM Session Chemical and Structural Informatics: Information is Power #DrugDisco #informatics Morial Convention Center Room: 353 Cosponsored by BIOL, CINF, MEDI, TOXI
Scott Wildman, Y. Jane Tseng, Organizers
Eleonora Gianti, Presiding
1:30	183	Enhancing high throughput screening for Mycobacterium tuberculosis drug discovery using Bayesian models Sean Ekins, Robert C Reynolds, Baojie Wan, Scott G Franzblau, Joel S Freundlich, Barry A Bunin.
2:00	184	Exact solution to the DNA and protein alignment problem Milan Randic
2:30	185	Use and abuse of structural data in model validation and analysis John W Liebeschuetz, Oliver S Smart.
3:00	186	Strategic design of non-covalent interactions in small molecule drug discovery Rajiah Aldrin Denny
3:30		Intermission
3:45	187	Data are not sufficient: Making the difference in cross-functional project team decisions is the objective David A. Evans, Juergen Swienty-Busch, Pieder Caduff.
4:15	188	False false positives - problem or red herring? Mark D Mackey, Timothy J Cheeseright.
4:45	189	Ups and downs of conformer generation: Challenges and solutions derived from structural data Robin Taylor, Jason C Cole, Oliver Korb, Patrick McCabe.

COMP, Emilio Esposito, Scott Wildman Sunday, April 7, 2013 1:30 pm - 4:45 pm

Material Science - PM Session These Materials Rock! #matSci Morial Convention Center Room: 356 Cosponsored by CINF, COLL, PHYS, PMSE, POLY
Maciej Haranczyk, Organizers
Luke Achenie, Presiding
1:30	49	Efficient and precise techniques for parallel kinetic Monte Carlo simulations Jerome P Nilmeier
2:00	50	Withdrawn
2:30	51	Computational study of the stability and diameter dependence of poly-carbazole wrapped single-walled carbon nanotubes Michael L Mayo, David Hogle, Svetlana V Kilina.
3:00		Intermission
3:15 pm	52	WITHDRAWN
3:45	53	Quantitative structural solution of rare earth doped disordered up-conversion material β-NaLaF4 Tara M Michels-Clark, Michal Chodkiewicz, Robert J Harrison, Christina Hoffmann, Jürg Hauser, Anthony Linden, Vickie Lynch, Thomas Weber, Hans-Beat Bürgi.
4:15	54	Effect of capping ligands on optical properties of PbSe quantum dots Mary Margaret Hedrick, Svetlana V Kilina.

COMP, Emilio Esposito, Scott Wildman Monday, April 8, 2013 1:30 pm - 5:20 pm

Material Science - PM Session More Material Madness #matSci Morial Convention Center Room: 356 Cosponsored by CINF, COLL, PHYS, PMSE, POLY
Maciej Haranczyk, Organizers
Cheng-Tsung Lai, Presiding
1:30		Introductory Remarks
1:35	117	Surface modified TiO₂ photocatalysts: Insights from first principles simulations Anna Iwaszuk, Michael Nolan.
2:05	118	Surface reactivity/stability and hydration of calcium silicate phases Can Ataca, Engin Durgun, Hamlin H. Jennings, Jeffrey C. Grossman.
2:35	119	Computational investigation of reactions at metal/water interfaces Muhammad Faheem, Andreas Heyden.
3:05	120	Building a chemical intuition under pressure: Prediction of polyhydride and subhydride phases Eva Zurek
3:35		Intermission
3:50	121	Computational study on the proton affinity and thermophysical properties of imidazole derivatives Haining Liu, Jason E Bara, C. Heath Turner.
4:20	122	Computational screening of mixed metal halide ammines Peter Bjerre Jensen, Steen Lysgaard, Ulrich Quaade, Tejs Vegge.
4:50	123	Crystallization of ionic lipid membranes, elucidated by atomistic simulation Baofu Qiao, Monica Olvera de la Cruz.

COMP, Emilio Esposito, Scott Wildman Tuesday, April 9, 2013 1:30 pm - 5:15 pm

Membranes - PM Session Inner Leaflet #InsaneInTheMembrane #throwback Morial Convention Center Room: 356 Cosponsored by BIOL, CINF, COLL, PHYS
Michael Feig, Organizers
Amber Carr, Presiding
1:30	190	Probing the deprotonation mechanism of the His37 tetrad in the M2 channel from the influenza A virus via molecular simulation Hao Dong, Michael L Klein, Giacomo Fiorin.
2:00	191	Molecular dynamics study of the Cytolysin A pore forming toxin using atomistic and coarse grained simulations Swarna M Patra, Rajat Desikan, Prabal K Maiti, Ganapathy Ayappa.
2:30	192	Ras dynamics, membrane binding, and assembly Alemayehu A Gorfe, Zhenlong Li, Hualin Li.
3:00	193	Molecular dynamics and enhanced sampling simulations of a membrane-bound reaction center protein David N LeBard
3:30		Intermission
3:45	194	Probing the Meta I to Meta II equilibrium of rhodopsin activation in detergent micelles with molecular dynamics simulations Blake Mertz, Michael F Brown, Edward Lyman.
4:15	195	What can we learn from microsecond simulations of a peripheral membrane protein of yeast? Brent Rogaski, Jeffery B. Klauda.
4:45	196	Fatty acid amide hydrolase (FAAH) substrate specificity understood via molecular dynamics Giulia Palermo, Pablo Campomanes, Marilisa Neri, Daniele Piomelli, Andrea Cavalli, Ursula Rothlisberger, Marco De Vivo.

COMP, Emilio Esposito, Scott Wildman Wednesday, April 10, 2013 1:30 pm - 4:45 pm

Membranes - PM Session Outer Leaflet #membraneInsanity #outerSpace Morial Convention Center Room: 356 Cosponsored by BIOL, CINF, COLL, PHYS
Michael Feig, Organizers
Adam VanWart, Presiding
1:30	418	Coarse-grained molecular dynamics of PEGylated assemblies Sharon M. Loverde, Wataru Shinoda, Dennis E. Discher, Michael L. Klein.
2:00	419	Nanoparticle-membrane interactions: Insights from coarse-grained MD simulations Paraskevi Gkeka, Panagiotis Angelikopoulos, Zoe Cournia.
2:30	420	Oxygen diffusion in water, alkanes, and lipid bilayers An Ghysels, Richard M Venable, Richard W Pastor, Gerhard Hummer.
3:00		Intermission
3:15	421	Lipid 12: Accurate membrane simulations with a redesigned modular phospholipid force field for AMBER Ross C Walker, Benjamin Madej, Ian R Gould, Callum J Dickson.
3:45	422	Dissecting lipid–protein interaction in ABC transporters Ronald D. Hills, Jr
4:15	423	Withdrawn

COMP, Emilio Esposito, Scott Wildman Wednesday, April 10, 2013 8:30 am - 11:45 am

Mobile Applications - AM Session Can you Calculate Me Now? (Tweet Along with Us! Use #compMobile) Morial Convention Center Room: 357 Cosponsored by CINF, MEDI
Scott Wildman, Organizers
Scott Wildman, Presiding
8:30	367	TB Mobile: Appifying data on antituberculosis molecule targets Sean Ekins, Alex M Clark, Malabika Sarker, Carolyn Talcott, Barry A Bunin.
9:00	368	Mobile + Cloud: A replacement for desktop cheminformatics? Alex M Clark
9:30	369	Molecular modeling on iOS devices Warren Hehre
10:00		Intermission
10:15	370	Expanding the reach of cheminformatics through mobile computing Steven M Muskal
10:45	371	iMolview: A multiplatform mobile application for biologists and chemists Maxim Totrov, Eugene Raush, Ruben Abagyan.
11:15	372	Facilitating collaborative molecular visualization using mobile PyMOL Jason Vertrees

COMP, Emilio Esposito, Scott Wildman Wednesday, April 10, 2013 1:30 pm - 5:25 pm

Nanosimulations and Nanoinformatics - PM Session Big Talks About Little Things #nanoInfo #nanoSims Morial Convention Center Room: 351 Cosponsored by BIOL, CINF, MEDI, TOXI
Alexander Tropsha, Organizers
Alexander Tropsha, Presiding
1:30		Introductory Remarks
1:35	431	Inorganic nanographenes: Innovations by computations Zhongfang Chen
2:05	432	Computational nanotoxicology: Nano-QSARs, protein-ligand docking, and quantum-chemical methods for toxicity prediction of nanoparticles Bakhtiyor Rasulev, Danuta Leszczynska, Jerzy Leszczynski.
2:35	433	Impact of biological endpoints on the descriptor pool: Using decorated nanotubes to understand the role of spatial descriptors Chi-Yu Shao, Sing-Zuo Chen, Bo-Han Su, Yufeng J Tseng, Emilio Xavier Esposito, Anton J Hopfinger.
3:05	434	Exploring mechanistic inference of decorated nanotubes using multiple descriptor classes Yufeng J Tseng, Chi-Yu Shao, Sing-Zuo Chen, Bo-Han Su, Emilio Xavier Esposito, Anton J Hopfinger.
3:35		Intermission
3:50	435	Adsortion and oxidation of ethanol on Pt-particles supported by defective graphene Yixuan Wang, Zhenfeng Xu.
4:20	436	From metal to molecules: Probing the limits of melting in small gallium clusters Nicola Gaston, Krista G. Steenbergen.
4:50	437	Simulating “soft” electronics Timothy Clark
5:20		Concluding Remarks

COMP, Emilio Esposito, Scott Wildman Tuesday, April 9, 2013 6:00 pm - 8:00 pm

Poster Session - EVE Session Morial Convention Center Room: Hall A, Sec D Cosponsored by ANYL, CHED, CINF, COLL, MEDI, ORGN, PHYS, PMSE, POLY
Emilio Esposito, Organizers
, Presiding
	219	Chemical bonding in graphene, its derivatives, and several polycyclic aromatic hydrocarbons Alexander I Boldyrev, Ivan A Popov.
	220	Hydration free energy calculations show that amino acid hydrophobicity is strongly environment-dependent Kimberly S Keyes, Pavel V Klimovich, David L Mobley.
	221	MP2 and DFT study of the selectivity of NADP binding sites for novel ligands Rachel K Sanders, Mauricio Cafiero.
	222	MP2 and DFT calculations of interactions of boronated and non-boronated intercalants in small nucleic acid models Ashley Tufton, Mauricio Cafiero.
	223	Application of alchemical binding free energy calculations and other computational methods to aid the discovery of antibacterial drugs Vivian Jaber
	224	MP2 and DFT analysis of the ligand selectivity of two sulfotransferase enzymes Diana Bigler, Hallie Weems, Mauricio Cafiero.
	225	Acceleration of quantum chemistry and chemical similarity calculations on GPGPU architecture toward faster virtual screening Ryota Koga, Yuki Furukawa, Koji Yasuda, Naoki Nariai.
	226	Binding energies of electron-rich and electron-deficient stacked arene-arene complexes: Substituent effects and SAPT analysis Laura K Hardebeck, Michelle Watt, Charles C Kirkpatrick, Michael Lewis.
	227	Computer simulations of crystallization of the ionic liquid [dmim⁺][Cl^-] in the bulk Xiaoxia He, Francisco R Hung, Erik E Santiso.
	228	CrystalDock: Leveraging known structural information for fragment-based drug design Aaron J Friedman, Jacob D Durrant, James A McCammon.
	229	Ab initio electronic structure program Jaguar: New in version 8.0 Art D. Bochevarov
	230	Molecular dynamics simulation of the interaction between cholates and cholesterol Madeline Reed
	231	How molecular interactions between terpenoid mosquito repellents and attractants may affect repellency? Shengliang Liao, Zongde Wang, Jie Song, Guorong Fan, Shangxin Chen, Peng Wang, Jinzhu Chen.
	232	Estimating activation free energy for hydration of perfluoroaldehyde and glyoxal Osamu Setokuchi
	233	Q-Chem 4.1: The latest advances in methods and algorithms in the Q-Chem program package Zhengting Gan, Evgeny Epifanovskiy, Emil Proynov, Yihan Shao.
	234	Computational studies of the molecular mechanisms responsible for Ca²⁺ permeation and Mg²⁺ block of NMDA receptors Lea Veras, Igor Kurnikov, Jon W Johnson, Maria Kurnikova.
	235	Application of fast Fourier transforms on frequency-modulated continuous-wave radars Dwayne M Brooks, Jamiiru Luttam Luttamaguzi, Akbar Eslami.
	236	Exploration of mechanism between nanotoxicity and protein targets: QSAR models using nanotoxicity endpoints of decorated nanotubes Chi-Yu Shao, Sin-Zuo Chen, Bo-Han Su.
	237	New approach of traditional Chinese medicine taxonomy: Using marker ingredients as bases Kuo-Hsiang Hsu, Yufeng J. Tseng.
	238	Development of OPLS-AA force field parameters for ionic liquid simulations and their applications in elimination reactions Somisetti V Sambasivarao, Caley Allen, Orlando Acevedo.
	239	Multi-ligand docking in the minor groove of DNA Chrystal D Bruce, Maddi Ferrara.
	240	Molecular modeling of the ionic liquid [EMIM⁺][TFMSI^-] confined in model nanoporous materials Nav N Rajput, Joshua Monk, Ramesh Singh, Francisco R Hung.
	241	Targeting the alternative gene splicing related proteins: Identification of potent and selective cdc2-like (Clk) kinase inhibitors Min Shen, Andrew S. Rosenthal, Bryan T. Mott, Cordelle Tanega, Douglas S. Auld, Christopher P. Austin, David J. Maloney, Craig J. Thomas.
	242	C-H activation of cycloalkanes with the Cp'Rh(CO) fragment: A computational study Amanda L Renz, Michael B. Hall.
	243	Structural modeling of the relaxin peptide receptor and its small molecule agonists Xin Hu, Zaohua Huang, Noel Southall, Jingbo Xiao, Catherine Z. Chen, Elena Barnaeva, Juan J. Marugan, Marc Ferrer, Wei Zheng, Irina U. Agoulnik, Alexander I. Agoulnik.
	244	Elucidation of the molecular interactions between neuraminidase and sialic acid Alvin R Wu, Leah Krause, Adam Van Wynsberghe.
	245	Computational investigation of the interactions of lysyl oxidase with its natural substrates Michael Lynch, Daniel Turman, Faina Ryvkin.
	246	Investigation of the effects of electronic desolvation on oseltamivir binding kinetics to N1 influenza neuraminidase Carmen M Montagnon, Robert B Clayton, Adam W. Van Wynsberghe.
	247	Exploring ionic liquid induced mechanistic changes for β-elimination reactions from QM/MM simulations Caley R Allen, Somisetti V Sambasivarao, Orlando Acevedo.
	248	QM/MM simulations for the elucidation of ionic liquid effects upon classical organic reactions Caley R Allen, Orlando Acevedo.
	249	Energetic and structural basis for DNA damage recognition by human 8-oxoguanine glycosylase Haoquan Li, Dmitry O Zharkov, Carlos de Los Santos, Arthur P Grollman, Carlos Simmerling.
	250	Computational approach to the prediction of enzyme specificities David B Williams-Young, Jaeju Ko, Mary Jo Ondrechen.
	251	BindingDB: A protein-ligand database for drug discovery George Nicola, Tiqing Liu, Linda Hwang, Michael Gilson.
	252	Classification tree and random forest based prediction models on molecular autofluorescence Yi-Shu Tu, Tze-Hao Lin, Yufeng J Tseng.
	253	Heat of formation of ethenone Kevin Range, Julia Tiaw.
	254	Quantum mechanical studies of thiohydroxycarbene Jean M. Standard
	255	Investigating substrate-induced conformational changes in alkanesulfonate monooxygenase using molecular dynamics simulations Kira A Armacost, Symon Gathiaka, Holly Ellis, Orlando Acevedo.
	256	Computing relative acidities of phenol derivatives in DMSO and water with isodesmic equations Katherine L. Munroe, David H. Magers.
	257	Relative acidities of barbituric acid and thiobarbituric acid Jonathan E. Landrum, Katherine L. Munroe, David H. Magers.
	258	Computational studies of isomers of C₈₀ Taylor McKee, J. Paige Buchanan, David H. Magers.
	259	Relative stabilities of derivatives of 6-methylpentacene and 6-methylene-6,13-dihydropentacene Marika Zarafyan, Bei Cao, David H. Magers.
	260	Characterization of excited states via FFT time-correlation functions: IR spectrum for conjugated molecules Johan F Galindo Cruz, Sebastian Fernandez-Alberti, Adrian E Roitberg.
	261	Calculating enthalpies of formation for the oxadiazoles and their cyano derivatives via isodesmic and homodesmotic reactions Shelby L. Raines, Sarah E. DeLee, Erica Q. Chong, Glake Hill, David H. Magers.
	262	Determining the protonation state of the active site residues of Laminaripentaose-producing β-1,3-glucanase Shuhua Ma, Xiaochen Zhang.
	263	Conventional strain energies of the diazetidines and the diphosphetanes Shelley A. Smith, Ashley R. McDonald, Patricia H. Stewart, Glake Hill, David H. Magers.
	264	Computational insight to molecular imprinting Julia M Saloni
	265	Computational analysis of the electrostatic interaction between chronic myeloid leukemia drugs and Bcr-Abl kinase Lucy Y Liu, Mala L Radhakrishnan.
	266	Extension of Redfield theory: Inclusion of non-elastic collisions Shin-ichiro Sato
	267	Virtual screening for new γ-aminobutyric acid transporter 1 inhibitors based on insights acquired by comparative modeling Andreas Jurik, Barbara Zdrazil, Harald H Sitte, Gerhard F Ecker.
	268	Estimating protein-protein electrostatic binding energetics: A feature-based approach Amelia B Kreienkamp, Mala L Radhakrishnan, Finale Doshi-Velez.
	269	Comparison of resonance-assisted hydrogen bonding in carboxyphosphate and structural analogs Sebastien Hebert, Venkata Pakkala, Steven Firestine, Jeffrey Evanseck.
	270	Molecular dynamics simulations of bacterial interaction with hydrophilic surfaces Divesh Bhatt
	271	Effects of ethanol on the toll-like receptor 3 - RNA complex: A molecular dynamics study Chinthaka N Ratnaweera, Steven R Gwaltney.
	272	Development and implementation of multilevel Generalized Distributed Data Interface in GAMESS Alexander Gaenko, Ryan Olson, Mark S Gordon.
	273	LMRSDCI method in GAMESS: Localization, parallelization, and performance analysis Alexander Gaenko, David Krisiloff, Mark S Gordon, Emily A Carter.
	274	Influenza fusion peptides prime lipids for membrane fusion using specific interactions Sébastien Légaré, Patrick Lagüe.
	275	Assessment of correction methods for intramolecular basis set superposition error xavier barbeau, Patrick Lagüe.
	276	Analysis of chemical networks: A novel paradigm for optimal synthesis Chris M Gothard, Nosheen A Gothard, Bartosz A Grzybowski.
	277	Effects of lipid binding on the structure of human paraoxanase1 Steven Gwaltney, Manikanthan Bhavaraju.
	278	C-O bond cleavage using transition metal catalysts: From dimethyl ether activation to lignin degradation Cong Liu, Angela K Wilson.
	279	Calculation of redox potentials of type-I blue copper proteins using quantum mechanical/molecular mechanical simulations Thomas G. Bartholow, Sudeep Bhattacharyya, Sudeep Bhattacharyya.
	280	Versatility of chloroperoxidase catalytic function: Apoenzyme tunes reactivity of the active center Alexander N. Morozov, Armando D. Pardillo, David C. Chatfield.
	281	Disulfide bond in human neuroglobin determines heme-apoenzyme hydrogen bonding: A possible mechanism for redox control of neuroprotective activity David C. Chatfield, Alexander N. Morozov, James P. Roach.
	282	Simultaneous loop prediction for homology modeling Steven V Jerome, Richard A Friesner.
	283	Quantum chemical studies of the binding and catalytic hydride transfer reaction of flavin with aromatic substrates Caitlin Bresnahan, Yer Yang, Sudeep Bhattacharyya.
	284	Information-driven fully flexible HADDOCKing: Performance on a benchmark of protein-ligand complexes Jeffrey S Grinstead, Tracy L Wormwood, Aurelien Thureau, Rolf Boelens, Alexandre M.J.J. Bonvin.
	285	Withdrawn
	286	Withdrawn
	287	Quantum chemical studies on the mechanism and selectivity of indole direct arylations Sami K Jaffar, Simone Tomasi, Robert S Paton.
	288	Halogen bonding in rational drug design: Targeting histidine Andreas Lange, Markus O Zimmermann, Rainer Wilcken, Frank M Boeckler.
	289	Organocatalysts for biorenewable desymmetrization Milan Cvitkovic, David Alberg, Gretchen Hofmeister, Daniela Kohen.
	290	Insights into the long-time dynamics, structural properties, and thermalstabilities of serine hydrolase enzymes from molecular dynamics and normal mode analysis Habib U Rehman, Steven R Gwaltney.
	291	Theoretical study of the electronic structure of gold clusters over graphene Alan Miralrio, Luis E Sansores.
	292	Rational modulation of enzyme-inhibitor residence time for the mycobacterium tuberculosisenoyl-ACP reductase InhA Cheng-Tsung Lai, Pan Pan, Nina Liu, Weixuan Yu, Lauren Spagnuolo, Sonam Shah, Gopal R. Bommineni, Peter Tonge, Carlos Simmerling.
	293	Conformational and structural dynamics of K-ras and H-ras proteins: Specificity at the catalytic domain? Nandini Rambahal, Harrison H. Hocker, Alemayehu A. Gorfe.
	294	Modeling of potent and selective kappa opioid receptor peptide inhibitors in light of the X-ray crystal structure Karina Martinez-Mayorga, Kendal G. Byler, Austin B. Yongye, Marc A. Giulianotti, Colette T. Dooley, Richard A. Houghten.
	295	Molecular modeling of trypanosomal cathepsins Karina Martinez-Mayorga, Kendall G. Byler.
	296	Polarizable force field OPLS-AAP applied to proteins and carbon surfaces Patric Schyman, William L. Jorgensen.
	297	Novel approach to detect and visualize aggregation-prone residues in immunoglobulins Elizabeth Sourial
	298	Rationalization and visualization of non-bonded interactions using extended Hückel theory Alain Ajamian
	299	Computational docking of pyrazole derivatives into CYP2E1 Joseph W. Levy, Grover P. Miller, Martin D. Perry, Jr..
	300	Theoretical investigation of the reactivity of Ir(II) sulfides, Ir₂(μ-S)₂(PPh₃)₄and Ir₂(μ-S)₂(PH₃)₄ Stella Kritikou, Michael B. Hall.
	301	Organic solvent-induced conformational transition of an amphiphilic peptide Quentin R. Johnson, Ricky Nellas, Tongye Shen.
	302	Bringing clarity to the prediction of protein-ligand binding free energies via blurring Melek N. Ucisik, Zheng Zheng, John C. Faver, Kenneth M. Merz Jr..
	303	Molecular dynamics investigation of CD44 hyaluronan binding domain with sialic acid-terminal N-glycans Christina E. Faller, Olgun Guvench.
	304	Exploring the conformational landscape of decaprenyl pyrophosphate synthase, a promising drug target against tuberculosis Meekyum O Kim, William Sinko, César de Oliveira, Eric Oldfield, J. Andrew McCammon.
	305	Oxygen diffusion pathways in a cofactor-independent oxygenase Natali V Di Russo, Heather L Condurso, Steven D Bruner, Adrian E Roitberg.
	306	Linear relationship between computed energies and pKa for carboxylic acids and amides Obsa L Bokku, Melissa C Denler, Joseph D Alia.
	307	Natural bond orbitals related to the pKa of carboxyl acids and phenols Abdala Bashir, Tiwaloluwa Ajibewa, Finhas Ogbazghi, Joseph D Alia.
	308	Structural models for the interaction of pentamidine analogs with the NMDA receptor Madhusoodanan Mottamal, Michael L Berger, Jean Jacques Vanden Eynde, Dorota Maciejewska, Ivana Jarak, Tien L Huang.
	309	Aggregation-volume-bias Monte Carlo investigation of vapor-liquid nucleation at varying dimensionalities: A comparison to classical nucleation theory Andrew Galtas, Troy D Loeffler, Bin Chen.
	310	Comparison of coarse-grained and atomistic-level simulations for aminoacyl tRNA-synthetases Alexander M Strom, Sudeep Bhattacharyya, Sanchita Hati.
	311	Automated docking receptor selection workflow for non-nucleoside reverse transcriptase drug discovery Richard A Stanton, Kyle A Brown, Karan Uppal, Kim M Gernert, James H Nettles, Raymond F Schinazi.
	312	Withdrawn
	313	Force field development for thiolated gold nanoclusters Maegan N Dailey, Sandipan Banerjee, Jose A Gascon.
	314	Leveraging structural knowledge gained from accelerated molecular dynamics simulations of IspG and IspH to inform development of novel inhibitors of the non-mevalonate pathway Patrick G Blachly, César de Oliveira, J. Andrew McCammon.
	315	Withdrawn
	316	Towards the identification of small molecule Ras inhibitors: A dynamics-guided approach Harrison Hocker, Nandini Rambahal, Alemayehu Gorfe.
	317	Comparing post Hartree-Fock models with DFT for the gas-phase dissociation of branched aminonitile moieties William D Price, Hannah E Bott, Charles Doerner, Kristina Gemayel.
	318	Theoretical modeling of silicon halides David G Hogle, Svetlana V Kilina.
	319	Graphene oxide together with carbon nanotubes: A computational study Daniel B Lawson
	320	Iron (ii) complex spin crossover characteristics Heather Leask, Pascal Lacroix, Pascal Lacroix, Jose-Antonio Real.
	321	Molecular dynamics of the Hsp70 chaperone's Nucleotide Binding Domain: Understanding nucleotide binding and structure-function relationships Ewa I Golas, Cezary Czaplewski, Adam Liwo, Harold A Scheraga.
	322	Calculated pK_a values for amino acid side chains near the ubiquinone and ubiquinol binding sites of cytochrome bc₁ Ralph A Wheeler, Bao-Linh Nguyen.
	323	Unraveling the twist: Designing Mobius twist molecules Christopher V Donnay, Sharaai Marrero, Camilla Montonen, Michelle M Francl.
	324	Simulation studies of ether-alkane mixtures adsorbed on solid substrates James Lee, Selena R. Watkins, Kelly E. Anderson, J. Ilja Siepmann.
	325	Electronic effects of Zn(II)tetrakis(phenyl)porphyrin encapsulation into a Zn(II) carboxylate MOF, USF1 Christi L Whittington, Randy W Larsen, H Lee Woodcock.
	326	Theoretical comparison of C-H activation rates of CpRh(R); R=CO or CNCH3 Joana E Cisneros, Amanda Renz, Michael Hall.
	327	Validation of a tuned interfacial parameter set using dual-force-field CHARMM for the accurate simulation of protein adsorption on a silica glass surface James Snyder, Tigran Abramyan, Jeremy A Yancey, Steven J Stuart, Robert A Latour.
	328	Do androids dream of electronic documents? Ron Massicotte
	329	Improved nucleic acid descriptors for siRNA efficacy prediction Simone Sciabola, Robert Stanton, Qing Cao, Ignacio Faustino, Modesto Orozco.
	330	DNA damage induced by electrophilic alkylating agents generated from nitrosoureas: A theoretical investigation of mechanism and structure-carcinogenicity relationship Lijiao Zhao, Rugang Zhong, Tingting Liu.
	331	Ras conformational dynamics: Novel-reaction coordinates and role of conserved waters Priyanka Prakash, Abdallah Sayyed-Ahmad, Alemayehu A Gorfe.
	332	Potential surface editing to accelerate conformational searching Joseph T Allison, Anthony K Rappé.
	333	Fast and accurate prediction of drug binding affinity by similarity-based docking and machine learning Michal Brylinski
	334	Solid state adaptive natural density partitioning: A tool for deciphering chemical bonding in periodic systems Timur R. Galeev, Benjamin D. Dunnington, J. R. Schmidt, Alexander I. Boldyrev.
	335	Acceleration of high-throughput molecular docking for novel drug discovery on supercomputers Sally R Ellingson, Jeremy C Smith, Jerome Baudry.
	336	Structural assessment for active and selective kinase inhibitors: GSK-3β and CDK2 case studies Khaled M Elokely, Gang Fu, Robert J Doerksen.
	337	Dynamical network models of allostery for hisH-hisF without alpha-carbons Adam T. VanWart, John Eargle, Zaida Luthey-Schulten, Rommie E. Amaro.
	338	Characterization of the wide-open flap state of Klebsiella Abstract
	339	WITHDRAWN
	340	Vibronic switching of fluorescence output from urea-functionalized poly (p-phenylene) receptor by fluoride-anion recognition Yanai Kazuma, Shimada Ryotaro, Fuchise Keita, Kakuchi Ryohei, Sakai Ryosuke, Satoh Toshifumi, Kakuchi Toyoji, Sato Shin-ichiro.
	341	WITHDRAWN
	342	Novel method for computer-based entropy estimation: Application to model molecular processes James Robertson, Victor Holanda Rusu, Riccardo Baron.
	343	Characterizing and exploiting the properties of water in protein active sites for rational drug design and discovery Tom Kurtzman Young
	344	Novel coarse-grained force field for carbohydrates Victor H Rusu, Riccardo Baron, Roberto D Lins.
	345	Cross-docking to identify antibody-antigen interaction partners Krishna Praneeth Kilambi, Jeffrey J Gray.
	346	Structurally aligned local sites of activity (SALSAs) computational method for the prediction of function of structural genomics proteins Joslynn S Lee, Mary Jo Ondrechen.
	347	Time-dependent density functional theory-based modeling of functionalization of cyclohexasilane and related compounds David G Hogle, Svetlana V Kilina.
	348	WITHDRAWN
	349	Assessing the applicability of pairwise alternatives to Ewald summation on a wide range of ionic liquids Billy Wayne McCann, Orlando Acevedo.
	350	Modular amber lipid force field for the simulation of complex membranes and membrane bound proteins Benjamin D Madej, Callum J. Dickson, Ross C Walker, Ian R. Gould.
	351	Off-Path simulation method: A new chain-of-replica approach for sampling reaction processes Justin K White, Milan Hodoscek, Henry L Woodcock.
	352	Computational study of the selective dispersing of single-walled carbon nanotubes by ssDNA Chantel I. Nicolas
	353	Solvent effects and dynamic averaging of ¹⁹⁵Pt NMR shielding in cisplatin derivatives using ab inito molecular dynamics (MD) and DFT Kiplangat Sutter, Jochen Autschbach, Lionel Truflandier.
	354	Ensemble molecular dynamics approach to characterizing the protein-ligand complex: Residual inhibitor entropy enhances drug potency Amethyst Radcliffe, Benjamin Pham, Samantha Cao, Phuc La, Eric Sorin, Richard Wang, Yi An.
	355	Diagrammatic vibrational structure methods for molecules and solids Matthew R Hermes, Murat Keçeli, So Hirata.
	356	Withdrawn
	357	Quantitative structure-activity relationships (QSAR) for oral chemical health guidance values Yunfeng Tie, G. Sarah Sirin, James S. Holler, Eugene Demchuk.
	358	Withdrawn
	359	Crystallographic waters: To displace or not to displace? Alexander S. Bayden, Demetri T. Moustakas, Diane Joseph-McCarthy, Michelle L. Lamb.
	360	RNA/peptide binding driven by electrostatics: Insights from bi-directional pulling simulations Trang N Do, Paolo Carloni, Gabriele Varani, Giovanni Bussi.
	361	WITHDRAWN
	362	Global optimization techniques utilized to generate new accurate VLE force fields for ethylene oxide as a test case Andreas Krämer, Marco Hülsmann, Jadran Vrabec, Dirk Reith.
	363	Using compendia as a collaborative tool in neglected diseases drug discovery Paul J Kowalczyk
	364	Free energetics of polyarginine peptides in model lipid bilayers via molecular dynamics simulations Sandeep Patel, Yuan Hu.
	365	Molecular dynamics study of spanning networks of protein hydration water Sandeep Patel, Di Cui.
	366	Withdrawn

COMP, Emilio Esposito, Scott Wildman Monday, April 8, 2013 9:00 am - 11:45 am

Potential Function Uncertainty and Validation - AM Session Potential Model Development Morial Convention Center Room: 356 Cosponsored by BIOL, CINF, MEDI, PHYS
John Faver, Kenneth Merz, Organizers
John Faver, Kenneth Merz, Presiding
9:00	87	Toward a comprehensive polarizable macromolecular force field based on the CHARMM classical drude oscillator model Alexander D. MacKerell Jr.
9:30	88	Accurate and efficient quantum chemical methods for structures and non-covalent interactions in large bio- and supra-molecular systems Stefan Grimme
10:00	89	Polarizable atomic multipole-based AMOEBA force field for proteins Pengyu Ren
10:30		Intermission
10:45	90	Developing force fields to run on specialized hardware John L Klepeis, David E Shaw.
11:15	91	Force-field development for computer simulation of biomolecular systems: The GROMOS case Wilfred F. van Gunsteren

COMP, Emilio Esposito, Scott Wildman Tuesday, April 9, 2013 9:00 am - 11:45 am

Potential Function Uncertainty and Validation - AM Session Predictions and Benchmarking Morial Convention Center Room: 356 Cosponsored by BIOL, CINF, MEDI, PHYS
John Faver, Kenneth Merz, Organizers
John Faver, Kenneth Merz, Presiding
9:00	157	Next generation of benchmarks for non-covalent interactions, and challenges from charge penetration effects C. David Sherrill
9:30	158	Development of new density functionals and their validation against broad databases Roberto Peverati, Donald G. Truhlar.
10:00	159	Prediction of structure and binding affinity of protein-protein complexes Alexandre M.J.J. Bonvin
10:30		Intermission
10:45	160	Prediction of binding affinities with a Poisson-Boltzmann continuum solvent model Junmei Wang
11:15	161	Can we predict what is predictable? UsingMarkov State Models to elucidate robustness of potentials in molecular simulation Vijay S. Pande

COMP, Emilio Esposito, Scott Wildman Wednesday, April 10, 2013 9:00 am - 11:00 am

Potential Function Uncertainty and Validation - AM Session Predictions and Benchmarking Morial Convention Center Room: 356 Cosponsored by BIOL, CINF, MEDI, PHYS
John Faver, Kenneth Merz, Organizers
John Faver, Kenneth Merz, Presiding
9:00	386	Next generation of databases for benchmark binding energies Kevin E. Riley
9:30	387	Binding assays by computer simulations: Capabilities, accuracy, and precision Gianni D De Fabritiis
10:00	388	Computing binding affinities of supramolecular host-guest systems Hari S. Muddana, Michael K. Gilson.
10:30	389	Virtual docking and affinity prediction: Insights from benchmarking and validation studies Enrico O. Purisima, Traian Sulea, Hervé Hogues.

COMP, Emilio Esposito, Scott Wildman Thursday, April 11, 2013 8:30 am - 11:15 am

Potential Function Uncertainty and Validation - AM Session Uncertainty Estimation Morial Convention Center Room: 356 Cosponsored by BIOL, CINF, MEDI, PHYS
John Faver, Kenneth Merz, Organizers
John Faver, Kenneth Merz, Presiding
8:30	450	Fragment-based methods for error estimation in biomolecular modeling John C. Faver, Kenneth M. Merz.
9:00	451	Placing rigorous bounds on uncertainty in quantum chemical energy and structural optimisation calculations Alistair P Rendell, Pete Janes.
9:30	452	Equilibrium simulations of protein folding as a force field test Stefano Piana, Kresten Lindorff-Larsen, David E Shaw.
10:00		Intermission
10:15	453	Sensitivity and uncertainty analysis for dispersion-corrected density functional theory Felix Hanke
10:45	454	Bayesian calibration of potential energy surfaces Christopher S Simmons

COMP, Emilio Esposito, Scott Wildman Monday, April 8, 2013 1:30 pm - 4:45 pm

Protein-Ligand Interactions: Insights, New Tools and Applications in Drug Design - PM Session Morial Convention Center Room: 355 Cosponsored by BIOL, CINF, MEDI, PHYS
Rama Kondru, Sung-Sau So, Vickie Tsui, Organizers
Rama Kondru, Sung-Sau So, Vickie Tsui, Presiding
1:30	104	Alchemical calculations of binding free energies from MD simulations David L Mobley, Gabriel J Rocklin.
2:00	105	Novel approaches to study protein-ligand interactions Kenneth M Merz
2:30	106	Efficient optimization of enzyme inhibitors via free energy calculations William L. Jorgensen
3:00		Intermission
3:15	107	Recognition of Gleevec by Src-family kinases Benoit Roux, Yen-Lin Lin.
3:45	108	Computation of relative binding free energy for an inhibitor and its analogs binding with Erk kinase using thermodynamic integration MD simulation Kuan-Wei Wu, Po-Chin Chen, Jun Wang, Ying-Chieh Sun.
4:15 pm	109	WITHDRAWN

COMP, Emilio Esposito, Scott Wildman Tuesday, April 9, 2013 8:30 am - 12:15 pm

Protein-Ligand Interactions: Insights, New Tools and Applications in Drug Design - AM Session Morial Convention Center Room: 355 Cosponsored by BIOL, CINF, MEDI, PHYS
Rama Kondru, Sung-Sau So, Vickie Tsui, Organizers
Rama Kondru, Sung-Sau So, Vickie Tsui, Presiding
8:30	144	MD and lead optimization: An evolving relationship Christopher Bayly
9:00	145	Mechanism to trigger unfolding in alkylguanine alkyltransferase Elizabeth Brunk, Birgit Mollwitz, Ursula Rothlisberger.
9:30	146	Withdrawn
10:00	147	Affixing the acylation gap: Elucidating DD-peptidase catalyzed beta-lactam reaction mechanisms Jacqueline C. Hargis, Justin K. White, H. Lee Woodcock.
10:30		Intermission
10:45	148	Halogen bonding: From quantum chemistry to molecular design and chemical biology Frank M. Boeckler, Rainer Wilcken, Markus O. Zimmermann, Andreas Lange, Andreas C. Joerger.
11:15	149	Heme-based nitric oxide release: Predicting reaction mechanisms via computational structure activity relationship studies Sai Lakshmana Vankayala, Jacqueline C Hargis, Henry L Woodcock.
11:45	150	PDB ligand conformational energies calculated quantum-mechanically Markus Sitzmann, Iwona E Weidlich, Igor V Filippov, Chenzhong Liao, Megan L Peach, Wolf-Dietrich Ihlenfeldt, Rajeshri G Karki, Yulia V Borodina, Raul E Cachau, Marc C Nicklaus.

COMP, Emilio Esposito, Scott Wildman Tuesday, April 9, 2013 1:30 pm - 5:45 pm

Protein-Ligand Interactions: Insights, New Tools and Applications in Drug Design - PM Session Morial Convention Center Room: 355 Cosponsored by BIOL, CINF, MEDI, PHYS
Vickie Tsui, Sung-Sau So, Rama Kondru, Organizers
Rama Kondru, Sung-Sau So, Vickie Tsui, Presiding
1:30	175	Accurate ligand docking and screening: Lessons from the Pocketome Ruben Abagyan, Yu-chen Chen, Andrey Ilatovskiy, Irina Kufareva, Fiona McRobb, Manuel Rueda, Maxim Totrov.
2:00	176	Algorithms for discovering small molecules that stabilize specific protein conformations Ryan G. Coleman, Marcus Fischer, Khanh Vuu, Brian K. Shoichet, James S. Fraser.
2:30	177	Novel methods to determine and exploit protein flexibility for ligand discovery Marcus Fischer, Ryan G. Coleman, James S. Fraser, Brian K. Shoichet.
3:00	178	Flexible CDOCKER: Combining grid-based docking with pseudo-explicit structure based methods in CHARMM Jessica K Gagnon, Charles L Brooks III.
3:30		Intermission
3:45	179	Can't wait for crystallography? Novel methods for GPCR loop prediction and docking Dahlia A Goldfeld, Richard A Friesner.
4:15	180	Virtual screening against comparative protein structure models Hao Fan, Andrej Sali, Brian K. Shoichet.
4:45	181	Wscore: An empirical scoring function for protein-ligand binding which incorporates the water structure of the active site Richard A. Friesner
5:15	182	Unique electronic environment and contact direction sensitive scoring function for predicting affinities of protein-ligand complexes in Contour^® Suresh B Singh

COMP, Emilio Esposito, Scott Wildman Wednesday, April 10, 2013 8:30 am - 11:45 am

Protein-Ligand Interactions: Insights, New Tools and Applications in Drug Design - AM Session Morial Convention Center Room: 355 Cosponsored by BIOL, CINF, MEDI, PHYS
Rama Kondru, Sung-Sau So, Vickie Tsui, Organizers
Rama Kondru, Sung-Sau So, Vickie Tsui, Presiding
8:30	373	Consistent modeling of protein/nucleic acid small molecule interactions from free energies to ionization equilibrium Charles L. Brooks III
9:00	374	Target-ligand interactions: Next generation modeling Jose Duca, Robert Pearlstein, Daniel McKay.
9:30	375	Extending MixMD to allosteric systems Phani Ghanakota, Heather A Carlson.
10:00		Intermission
10:15	376	Protein flexibility and ligand binding: Understanding the limitations of mapping protein surfaces Heather A Carlson
10:45	377	Applications of 3D-RISM to structure-based drug design Jean-François Truchon, Paul Labute.
11:15	378	Water displacement and conformational shifts in protein-ligand binding thermodynamics Michael K. Gilson

COMP, Emilio Esposito, Scott Wildman Wednesday, April 10, 2013 1:30 pm - 5:15 pm

Protein-Ligand Interactions: Insights, New Tools and Applications in Drug Design - PM Session Morial Convention Center Room: 355 Cosponsored by BIOL, CINF, MEDI, PHYS
Rama Kondru, Sung-Sau So, Vickie Tsui, Organizers
Rama Kondru, Sung-Sau So, Vickie Tsui, Presiding
1:30	403	Investigation of the structural basis for the differential metabolism of glucocorticoids by CYP3A4 and CYP3A5 enzymes Kiumars Shahrokh, Garold S Yost, Thomas E Cheatham III.
2:00	404	G-protein coupled receptors in virtual screening: Functional fidelity and selectivity Dahlia R Weiss, SeungKirl Ahn, Maria F Sassano, Andrew C Kruse, Joel Karpiak, Bryan L Roth, Brian K Kobilka, Brian K Shoichet, Robert J Lefkowitz.
2:30	405	Toward the accurate and efficient identification of novel human soluble epoxide hydrolase inhibitors via in-silico methods Camilo Velez-Vega, Crystal Nguyen, Michael K. Gilson, Sung-Hee Hwang, Kin Sing Stephen Lee, Bruce D. Hammock.
3:00	406	Designing and unraveling promiscuous inhibitors against drug-resistant target mutations Yang Shen, Mala L Radhkarishnan, Bruce Tidor.
3:30		Intermission
3:45	407	How proteins bind macrocycles: Lessons for the design of macrocyclic compound libraries for drug discovery Elizabeth A Villar, Dmitri Beglov, Sandor Vajda, Adrian Whitty.
4:15	408	Could it be magic? Unusual and interesting protein-ligand interactions Martha S Head, Denise Pohlhaus.
4:45	409	Characterization of sulfotransferase specific metabolism using dynamic pharmacophores Christin Rakers, Gerhard Wolber.

COMP, Emilio Esposito, Scott Wildman Thursday, April 11, 2013 8:30 am - 11:45 am

Protein-Ligand Interactions: Insights, New Tools and Applications in Drug Design - AM Session Morial Convention Center Room: 355 Cosponsored by BIOL, CINF, MEDI, PHYS
Rama Kondru, Sung-Sau So, Vickie Tsui, Organizers
Rama Kondru, Sung-Sau So, Vickie Tsui, Presiding
8:30	438	Applications of weighted ensemble molecular dynamics to free energy landscapes Sreeja Parameswaran, David Mobley.
9:00	439	Annotating protein-ligand relationships with binding site surface similarity using Surflex-PSIM Russell Spitzer, Ann E Cleves, Ajay N Jain.
9:30	440	Identifying binding hot-spots with molecular interaction networks Bernd Kuhn, Neil R. Taylor.
10:00		Intermission
10:15	441	Necessity of clean data: Protein preparation in the GUI era Carsten Detering
10:45	442	Expert protein-ligand interaction analysis delivered to chemist's desktop Huifen Chen, Neil R. Taylor, Slaton Lipscomb, Jeff Blaney.
11:15	443	Structure-based drug design exploiting dynamic combinatorial chemistry to identify novel inhibitors for the aspartic protease endothiapepsin Anna KH Hirsch

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ACS Chemical Information Division (CINF) 245th ACS National Meeting, Spring 2013 New Orleans, LA (April 7 - 11)

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245th ACS National Meeting, Spring 2013
New Orleans, LA (April 7 - 11)