Technical Program (no abstracts)
ACS Chemical Information Division (CINF)
Spring, 2012 ACS National Meeting
San Diego, CA (March 25 - 29)
CINF Symposia
R. Bienstock, Program Chair
SUNDAY MORNING
Section A
San Diego Convention Center
Room 27A
| Drug Polypharmacology Prediction and Design Cosponsored by LIFE | ||
|---|---|---|
| S. Zhang, Organizer, Presiding | ||
| 9:00 | Introductory Remarks. | |
| 9:05 | 1 |
Polypharmacology, drug repurposing and collaborative drug discovery: Shining light or flash in the pan? Christopher A Lipinski Abstract |
| 9:25 | 2 |
High accuracy polypharmacology models for large datasets S. Joshua Swamidass, Bradley Calhoun. Abstract |
| 9:45 | 3 |
QSARome of GPCRs Eugene Muratov, Guiyu Zhao, Denis Fourches, Chris Grulke, Alexander Tropsha Abstract |
| 10:05 | Intermission. | |
| 10:15 | 4 |
Gaussian ensemble screening (GUESS): A new approach to polypharmacology and virtual screening Violeta Isabel Perez Nueno, Vishwesh Venkatraman, Lazaros Mavridis, David W. Ritchie Abstract |
| 10:35 | 5 |
Physical binding site modeling for quantitative prediction of biological activities Rocco Varela, Ajay N Jain Abstract |
| 10:55 | 6 |
Virtual screening of multi-target agents from large chemical libraries by machine learning approach Yu Zong Chen Abstract |
| 11:15 | 7 |
Structure-based identification of a dual FAAH/COXs inhibitor: Tackling inflammation with a single molecule acting synergistically on multiple proteins Angelo D Favia, Andrea Cavalli, Marco De Vivo Abstract |
Section B
San Diego Convention Center
Room 25C
| Instructional Tools for Chemical Information | ||
|---|---|---|
| C. Huber, Organizer, Presiding | ||
| 8:15 | Introductory Remarks. | |
| 8:20 | 8 |
Embedding chemistry information literacy skills into the curriculum at James Madison University Meris A Mandernach, Barbara A Reisner Abstract |
| 8:40 | 9 |
Resources for introducing crystal structure information into undergraduate teaching Gary Battle. Abstract |
| 9:00 | 10 |
If they build it, will they use it: Using input from students in a chemical literature class in the redisgn of the library's chemistry webpages Allan K Hovland, Rob C Sloan Abstract |
| 9:20 | 11 |
Explore chemical information teaching resources (XCITR) Guenter Grethe, Grace Baysinger, Rene Deplanque, Gregor Fels, Ira Fresen, Andrea Twiss-Brooks, Gregor Zimmermann Abstract |
| 9:40 | 12 |
Engaging the wired generation Jessica A Parr, Norah Xiao Abstract |
| 10:00 | Intermission. | |
| 10:10 | 13 |
Chemical information instruction at ETH Zurich: Review and trends Martin P. Braendle, Engelbert Zass, Lukas Korosec, Peter A Limacher, Hans P. Luethi Abstract |
| 10:30 | 14 |
One-shot wonder: Integrating chemical information literacy throughout the curriculum Linda M Galloway Abstract |
| 10:50 | 15 |
Feedback and training examples from user communities using Elsevier's Reaxys Christine Flemming Abstract |
| 11:10 | 16 |
Teaching new graduate students: Chemical information as a research tool Bonnie L. Fong, Darren B Hansen Abstract |
| 11:30 | 17 |
SpringerMaterials: The world's largest resource for chemical and physical properties in materials science Mikail Shaikh Abstract |
| 11:50 | Concluding remarks. | |
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Drug Discovery Receptors Not Big-box Stores, Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI |
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Molecular Mechanics Electrostatics and Polarization. The New Black Sponsored by COMP, Cosponsored by BIOL, CINF, MEDI, and PHYS |
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SUNDAY AFTERNOON
Section A
San Diego Convention Center
Room 27A
| Drug Polypharmacology Prediction and Design Cosponsored by LIFE | ||
|---|---|---|
| S. Zhang, S. Ekins, Organizers, Presiding | ||
| 1:30 | Introductory Remarks. | |
| 1:35 | 18 |
Develop novel predictive polypharmacology models with high-quality data Shuxing Zhang Abstract |
| 1:55 | 19 |
Predicting drug polypharmacology using secondary structure element information Oliver Koch Abstract |
| 2:15 | 20 |
Assessing drug target association using semantic linked data David Wild Abstract |
| 2:35 | Intermission. | |
| 2:45 | 21 |
3D Pharmacophore-based activity profiling for multitarget screening Gerhard Wolber, Fabian Bendix, Goekhan Ibis, Thomas Seidel Abstract |
| 3:05 | 22 |
Where have all the good drugs gone? Gisbert Schneider Abstract |
| 3:25 | 23 |
Finding promiscuous old drugs for new uses Sean Ekins, Antony J Williams Abstract |
| 3:45 | Concluding remarks. | |
Section A
San Diego Convention Center
Room 27A
| CINFlash | ||
|---|---|---|
| R. Guha, Organizer, Presiding | ||
| 4:00 | Discussion. | |
Section B
San Diego Convention Center
Room 25C
| Instructional Tools for Chemical Information | ||
|---|---|---|
| C. Huber, Organizer, Presiding | ||
| 1:30 | 24 |
Use of course reserves as a gentle introduction to the chemical literature Donna T. Wrublewski Abstract |
| 1:50 | 25 |
Faculty-librarian collaboration yields innovative chemistry seminar program Valerie K. Tucci, Benny Chan, Lynn Bradley, Stephanie Sen, Abby R. O'Connor Abstract |
| 2:10 | 26 |
Blind assessment: The unexpected benefits of peer review in a classroom setting Judith N. Currano Abstract |
| 2:30 | 27 |
Faculty-librarian partnership for a student research presentation in a physical chemistry laboratory course Donna T Wrublewski, Mine G Ucak-Astarlioglu Abstract |
| 2:50 | Intermission. | |
| 3:00 | 28 |
CAS learning solutions: Training at the point of need Jayne A. Knoop Abstract |
| 3:20 | 29 |
Chemistry Referece Resolver: A tool to simplify reference retrieval Oleksandr Zhurakovskyi Abstract |
| 3:40 | 30 |
Using LibGuides to enhance large-enrollment chemistry lab courses Jeremy R Garritano Abstract |
| 4:00 | 31 |
Learning about cheminformatics through an education wiki Martin A Walker, Aileen E Day, Antony J Williams, Lorna M Thomson Abstract |
| 4:20 | 32 |
Bringing faculty, students and librarians together: Lessons and opportunities for ACS on campus after two years S. Sara Rouhi Abstract |
|
Chemical Networks in Biology Sponsored by LIFE, Cosponsored by BIOL, BIOT, CINF, and MEDI |
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Collaborative Drug Discovery for Neglected Diseases Sponsored by COMP, Cosponsored by BIOL, BIOT, CINF, MEDI, TOXI, and YCC |
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Drug Discovery Target-based is Sooooo Cool Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI |
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SUNDAY EVENING
Section A
San Diego Convention Center,
Hall D
| CINF Scholarship for Scientific Excellence | ||
|---|---|---|
| G. Grethe, Organizer, Presiding | ||
| 6:30 - 8:30 | ||
| 33 |
Use of screening results to validate a diversity subset of an HTS library Rohan S Patil, Maureen Beresini, Nicholas Skelton Abstract |
|
| 34 |
Development of a screening informatics system at the UNM Center for Molecular Discovery, an NIH MLP specialty center Jeremy J Yang, Oleg Ursu, Stephen L Mathias, Cristian G. Bologa, Anna Waller, Annette M Evangelisti, Gergely Zahoransky-Kohalmi, Tudor I Oprea Abstract |
|
| 35 |
Thermodynamical properties of small Pd clusters on the stoichiometric and defective TiO2 (110) surfaces studied with first-principle methods Jin Zhang Abstract |
|
| 36 |
Development of a hybrid method combining quantum mechanical calculations and discrete molecular dynamics for metallo-protein modeling Manuel Sparta Abstract |
|
| 37 |
Learning to predict more chemical reactions: Model extensions and an expanded training set Matthew A Kayala, Pierre Baldi Abstract |
|
| 38 |
COBRA: Computational brewing approach to predicting the molecular composition of organic aerosols David R Fooshee, Tran B Nguyen, Sergey A Nizkorodov, Julia Laskin, Alex Laskin, Pierre Baldi Abstract |
|
| 39 |
High-throughput 3D structure prediction of small molecules Peter Sadowski, Arlo Randall, Pierre Baldi Abstract |
|
| 40 |
Predicting inactive and active conformations of the dopamine D2 receptor Fan Liu, Ravinder Abrol, Dennis A Dougherty, William A Goddard III Abstract |
|
| 41 |
Impact of retractions on the chemical literature Elsa Alvaro Abstract |
|
| 42 |
Cheminfomatic modeling of human CC chemokine receptorome Terry-Elinor Reid, Huzefa Rangwala, Samantha McCullough, Muhammad Habib, Simon Wang Abstract |
|
| 43 |
Evolutionary computational modeling of β-diketo acids for virtual screening of HIV-1 integrase inhibitors Gene M Ko, A. Srinivas Reddy, Rajni Garg, Sunil Kumar, Ahmad R Hadaegh Abstract |
|
| 44 |
Molecular dynamics of the Hsp70 chaperone in response to nucleotide and substrate: A coarse-grained perspective Ewa I. Golas, Gia G. Maisuradze, Patrick Senet, Stanislaw Oldziej, Cezary Czaplewski, Harold A. Scheraga, Adam Liwo Abstract |
|
| 45 |
Searching putative targets in silico for anti–prion compounds Jorge Valencia, Beining Chen, Val Gillet Abstract |
|
| 46 |
On the accuracy of chemical structures found on the internet Andrew D. Fant, Eugene Muratov, Denis Fourches, Antony J. Williams, Alexander Tropsha Abstract |
|
| 47 |
Spectral clustering of chemical data: A Lanczos-based approach Sonny Gan, Valerie J Gillet, Eleanor J Gardiner, David A Cosgrove Abstract |
|
| 48 |
Structure based pharmacophore screening for new P-gp inhibitors Freya Klepsch, Katharina Prokes, Zahida Parveen, Peter Chiba, Gerhard F Ecker Abstract |
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MONDAY MORNING
Section A
San Diego Convention Center
Room 27A
| Computer-Aided Drug Design: Hopes, Reality and Prospects How Has Computational Chemistry Transformed Drug Discovery, and What Can Increase its Impact Cosponsored by COMP | ||
|---|---|---|
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C. Corbeil, J. Cross, Organizers O. Ravitz, Organizer, Presiding |
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| 8:15 | Introductory Remarks. | |
| 8:20 |
49 |
Perspective in computational approaches applied to drug discovery problems Christine Humblet Abstract |
| 9:05 | 50 |
Rational, data-driven approach to lead optimization Dan J Warner Abstract |
| 9:50 | Intermission. | |
| 10:05 | 51 |
WOMBAT and WOMBAT-PK: Ten years Tudor I Oprea Abstract |
| 10:50 |
52 |
Developing “Best Practices” in predictive cheminformatics for drug-discovery applications Curt M Breneman, Michael Krein, Margaret McLellan, Tao-wei Huang, Lisa Morkowchuk, Dimitris K. Agrafiotis Abstract |
Section B
San Diego Convention Center
Room 25C
| Joint CINF-CSA Trust Symposium Beyond Small Molecules: Pushing the Envelope for Chemical Structure Representation Financially supported by Chemical Structure Association Trust | ||
|---|---|---|
| K. Taylor, Organizer, Presiding | ||
| 8:00 | Introductory Remarks. | |
| 8:05 |
53 |
Cheminformatics for material discovery: Representation, searching and screening of porous materials Richard L Martin, Maciej Haranczyk Abstract |
| 8:30 | 54 |
New strategies to normalize chemical structure representations and weed-out impractical small molecules Evan Bolton Abstract |
| 8:55 | 55 |
Efficient perception of proteins and nucleic acids from atomic connectivity Roger A Sayle Abstract |
| 9:20 | 56 |
Organization and analysis of information for biotherapeutics research Hugo O Villar, Mark R. Hansen, Eric Feyfant Abstract |
| 9:45 | Intermission. | |
| 9:55 | 57 |
Markush structure usability in patent and combinatorial chemistry: New approaches and software tools Wei Deng Abstract |
| 10:20 |
58 |
Rendering the stages of structure elucidation: ACD/Labs Markush representation Andrey Yerin, Ian Peirson Abstract |
| 10:45 |
59 |
New developments in Markush structure searching Donald Walter Abstract |
| 11:10 |
60 |
Representing and retrieving non specific structures Keith T Taylor Abstract |
| 11:35 | Concluding remarks. | |
|
Drug Discovery Data Alchemy Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI |
|---|
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Drug Discovery Structural Bioinformatics: Modeling Protein-Protein Interactions and Novel Drug Targets Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI |
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Perspectives in Applied Computational Methods Sponsored by COMP, Cosponsored by CINF and MEDI |
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MONDAY AFTERNOON
Section A
San Diego Convention Center
Room 27A
| Computer-Aided Drug Design: Hopes, Reality and Prospects Cosponsored by COMP | ||
|---|---|---|
|
C. Corbeil, J. Cross, Organizers O. Ravitz, Organizer, Presiding |
||
| 1:00 | Introductory Remarks. | |
| 1:05 | 61 |
Toward a computational pipeline from antibody homology modeling to docking to design Jeffrey J Gray Abstract |
| 1:50 | 62 |
MD simulations in pharmaceutical research - examples and lessons learnt Hannes G Wallnoefer, Klaus R Liedl, Clara Christ, Daniel Seeliger, Thomas Fox Abstract |
| 2:35 | Intermission. | |
| 2:50 | 63 |
Fragment-to-lead using fragment molecular orbital QM calculations Richard J Law, Osamu Ichihara, Michael P Mazanetz, Michelle Southey, Mark Whittaker, David Hallett Abstract |
| 3:35 | 64 |
Docking: This might be heaven or this might be… Martha S Head Abstract |
| 4:20 | Concluding Remarks. | |
| 4:25 | Intermission. | |
| 4:30 | CINF Open Meeting | |
Section B
San Diego Convention Center
Room 25C
| Mobile Space and E-Books | ||
|---|---|---|
| R. Apodaca, Organizer, Presiding | ||
| 12:45 | Introductory Remarks. | |
| 12:50 | 65 |
Having a mobile app presence - necessary or nice to have? Steven M Muskal Abstract |
| 1:25 | 66 |
Molecular visualization apps in education and research Jason Vertrees, Blaine Bell, Woody Sherman Abstract |
| 2:00 | 67 |
Building a mobile app ecosystem for chemistry collaboration Alex M. Clark Abstract |
| 2:35 | Intermission. | |
| 2:45 | 68 |
Chemistry made mobile – the expanding world of chemistry in the hand Antony Williams Abstract |
| 3:20 | 69 |
ChemDoodle Mobile: Leveraging mobile apps in chemistry Kevin J Theisen Abstract |
| 3:55 | 70 |
Mobile apps for drug discovery Antony J Williams, Sean Ekins, Alex Clark Abstract |
|
Drug Discovery Structural Bioinformatics: Exploring Structure-Function Relationships Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI |
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Perspectives in Applied Computational Methods Sponsored by COMP, Cosponsored by CINF and MEDI |
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MONDAY EVENING
Section A
San Diego Convention Center
Hall D
TUESDAY MORNING
Section A
San Diego Convention Center
Room 27A
| Recent Advances in Reaction Searching | ||
|---|---|---|
| R. Schenck, D. Evans, Organizers, Presiding | ||
| 8:30 | Introductory Remarks. | |
| 8:35 | 73 |
Synthetic information challenges for the medicinal chemist Haiying He Abstract |
| 9:00 | 74 |
SOS 4.0: Advances in text, structure, and reaction searching M. Fiona Shortt de Hernandez, Rolf Hoppe, Guido F. Herrmann, Peter Loew Abstract |
| 9;25 | 75 |
Automated extraction of reactions from the patent literature Daniel M Lowe, Peter Murray-Rust, Robert C Glen Abstract |
| 9:50 | Intermission. | |
| 10:00 | 76 |
Efficient searching and similarity of unmapped reactions: Applications to pharmaceutical ELN analysis Roger A Sayle, Thierry Kogej, David Drake Abstract |
| 10:25 | 77 |
Novel tools and techniques in reaction searching: “Name Reaction” and “All-In-One” reaction searches Valentina Eigner-Pitto, Hans Kraut, Heinz Saller, Heinz Matuszczyk, Peter Loew Abstract |
| 10:50 | 78 |
Catalyzing information retrieval for organometallic and metal-mediated reactions Judith N. Currano Abstract |
| 11:15 | 79 |
Finding synthetic chemistry in global literature and patents Kurt Zielenbach, Jeffrey M Wilson, Jeffrey D Schloss, Bryan J Harkleroad Abstract |
Section B
San Diego Convention Center
Room 25C
| Systems Chemical Biology and Other "Systems" Approaches in Chemistry and Biology | ||
|---|---|---|
| T. Oprea, J. Kuras, Organizers, Presiding | ||
| 8:00 | Introductory Remarks. | |
| 8:05 | 80 | WITHDRAWN |
| 8:35 | 81 |
Development of a human diet interactome map Irene Kouskoumvekaki Abstract |
| 9;05 | 82 |
Studying the chemical interactome space between the human host and the genetically defined metabotypes of our gut Gianni Panagiotou Abstract |
| 9;35 | 83 |
Comparative study of small molecule inhibition of Mycobacterium tuberculosis and Francisella tularensis Sandra V Bennun, Elebeoba E May Abstract |
| 10:05 | Disucssion. | |
| 10:20 | Intermission. | |
| 10:30 | 84 |
Identifying druggable targets by mining open chemical biology data Yanli Wang Abstract |
| 11:00 | 85 |
Exploiting semantic networks of public data for systems chemical biology David J WildAbstract |
| 11:30 | 86 |
Enhancing chemoinformatics with pathway analysis tools: An integrated approach to drug discovery Tatiana Khasanova, Eugene Myshkin, Sirimon O'Charoen, Yuri Nikolsky, Svetlana Bureeva Abstract |
|
Drug Discovery Looking for a Few Good Methods? We Got 'Em Here Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI |
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Perspectives in Applied Computational Methods Sponsored by COMP, Cosponsored by CINF and MEDI |
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TUESDAY AFTERNOON
Section A
San Diego Convention Center
Room 27A
| Recent Advances in Reaction Searching | ||
|---|---|---|
| R. Schenck, D. Evans, Organizers, Presiding | ||
| 1:30 | Introductory Remarks. | |
| 1:35 |
87 |
Updated tools, techniques and data sources for effective reaction retrieval in support of synthetic methodology and drug discovery Matthew A Kellett Abstract |
| 1:55 | 88 |
Extremely rapid searching of in-house reaction databases: Turning ELN data into a searchable library Philip J Skinner, Scott Flicker, Joshua Wakefield, Sean Greenhow, Megean Schoenberg, Kate Blanchard, Phil McHale, Sandra Sessoms, Robin Smith Abstract |
| 2:15 | 89 |
Understanding search results: From a single reaction to scope and limitations of the reaction route in the ChemInform Reaction Library (CIRX) Yana Steudel, Ulrike Schramke Abstract |
| 2:35 | 90 |
Dealing with chemical reality: Handling reactions plus associated data and branching reaction schemes Jonathan S Brecher, Harold Helson, Phil J McHale Abstract |
| 2:55 | Intermission. | |
| 3:05 | 91 |
Reaction searching for compounds which do not even exist yet Carsten Detering, Christian Lemmen, Marcus Gastreich Abstract |
| 3:25 | 92 |
Helping you make the right choices for your next synthetic route! Juergen Swienty-Busch, David A. Evans Abstract |
| 3:45 | 93 |
Advanced reaction searching: A comprehensive treatment of stereoselectivity in reactions Peter Johnson, Anthony P Cook, James Law, Aniko Simon, Orr Ravitz Abstract |
| 4:05 | 94 |
Algorithmic network detection of reaction sequences: From novel "one-pot" reactions to unanticipated synthetic routes to chemical weapons Chris M. Gothard, Nosheen A. Gothard, Siowling Soh, Bartosz A. Grzybowski Abstract |
| 4:25 | Concluding Remarks. | |
Section B
San Diego Convention Center
Room 25C
| Systems Chemical Biology and Other "Systems" Approaches in Chemistry and Biology | ||
|---|---|---|
| T. Oprea, J. Kuras, Organizers, Presidingg | ||
| 1:30 |
95 |
Framework for systematic prediction of pharmacologically relevant targets of small molecules Emmanuel R Ann E Cleves, Ajay N Jain Abstract |
| 2:00 | 96 |
Designing ligands against multi-target profiles Andrew L Hopkins Abstract |
| 2:30 | 97 |
CARLSBAD (Confederated Annotated Research Libraries for Small molecule BioActivity Data): A database and its platform Gergely Zahoranszky-Kohalmi, Jeremy J Yang, Cristian G Bologa, Stephen L Mathias, Oleg Ursu, Jarrett Hines-Kay, Tudor I Oprea Abstract |
| 3:00 | Intermission. | |
| 3:10 | 98 |
Drug combinations to reduce adverse drug reactions and improve intrapatient differences in response John P Overington Abstract |
| 3:40 | 99 |
Integrating targets, drugs and clinical outcomes into systems medicine Tudor I Oprea Abstract |
| 4:10 | Panel discussion. | |
| 4:55 | Concluding remarks. | |
|
Drug Discovery Methods Make Us Smile Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI |
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Molecular Mechanics Methodologies: That is All . Sponsored by COMP, Cosponsored by BIOL, CINF, MEDI, and PHYS |
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Perspectives in Applied Computational Methods Sponsored by COMP, Cosponsored by CINF and MEDI |
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WEDNESDAY MORNING
Section A
San Diego Convention Center
Room 27A
| InChI Symposium | ||
|---|---|---|
|
A. Tropsha, Organizer A. J. Williams, Organizer, Presiding |
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| 8:30 | Introductory Remarks. | |
| 8:35 | 100 |
IUPAC InChI project: A status report Stephen Heller Abstract |
| 9:05 | 101 |
Great promise of navigating the internet using InChIs Antony J Williams Abstract |
| 9:35 | 102 |
InChI names and keys: Do they add value to commercial software and databases Keith T Taylor, Carmen Nitsche Abstract |
| 10:05 | Intermission. | |
| 10:25 | 103 |
Use of InChI in wikis Martin A Walker, Aileen Day Abstract |
| 10:55 | 104 |
InChIKey collision safety: Experimental estimation for algorithmically generated structure libraries Andrey Yerin, Kirill Blinov Abstract |
| 11:25 | 105 |
InChI here, InChI there, InChIs everywhere Juergen Swienty-Busch, David A. Evans Abstract |
Section B
San Diego Convention Center
Room 25C
| Beyond the Database: New Models of Scholarship in an eScience World | ||
|---|---|---|
| P. Bourne, Organizer, Presiding | ||
| 9:00 | Introductory Remarks. | |
| 9:05 | 106 |
New searching paradigms in drug discovery enabled by semantic integration of public data David J Wild, Erik A Stolterman, Michael S Lajiness Abstract |
| 9:25 | 107 |
Collaborative computational technologies for biomedical research: An enabler of more open drug discovery Sean Ekins, Antony J Williams Abstract |
| 9:45 | 108 |
Enabling biomolecular simulation data sharing across institutions using a Grid architecture Julien C Thibault, Thomas E Cheatham, Julio C Facelli Abstract |
| 10:05 | Intermission. | |
| 10:15 | 109 |
Representing chemical information by URLs: The chemical identifier resolver as a general chemoinformatics tool Marc C Nicklaus, Markus Sitzmann Abstract |
| 10:35 | 110 |
Publication@Source: The Lab as a database Jeremy G Frey, Mark I Borkum, Simon J Coles, Tim ParkinsonAbstract |
| 10:55 | Concluding remarks. | |
|
Computational Approaches to Spectroscopy Analysis Spectroscopy of Small Things Sponsored by COMP, Cosponsored by ANYL, CINF, and PHYS |
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Drug Discovery No Madness, Just Methods Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI |
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Molecular Mechanics Methodologies are Still Cool Sponsored by COMP, Cosponsored by BIOL, CINF, MEDI, and PHYS |
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WEDNESDAY AFTERNOON
Section A
San Diego Convention Center
Room 27A
| InChI Symposium | ||
|---|---|---|
|
A. J. Williams, Organizer A. Tropsha, Organizer, Presiding |
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| 1:00 | 111 |
InChIs as building blocks for complex substance identifiers Yulia Borodina, Lawrence Callahan, Frank Switzer Abstract |
| 1:30 | 112 |
Accessing NCI/CADD web resources by InChI Markus Sitzmann, Marc C. Nicklaus Abstract |
| 2:00 | 113 |
InChI vs IUPAC nomenclature: Aspects to be aware of when using Standard InChI Daniel M Lowe Abstract |
| 2:10 | 114 |
InChI adoption at the Royal Society of Chemistry Richard Kidd Abstract |
| 2:20 | 115 |
Registration system of mcule: InChI is the key Ferenc Szalai, Robert Kiss, Mark Sandor Abstract |
| 2:30 | Intermission. | |
| 2:45 | 116 |
"UniChem": A prototype unified chemical structure cross-referencing and identifier tracking system Jon Chambers, Anna Gaulton, Anne Hersey, Mark Davies, John P Overington Abstract |
| 3:15 | 117 |
Update on project to introduce InChI to researchers in the Department of Chemistry at Louisiana State University William W Armstrong, Karen L Salazar Abstract |
| 3:45 | 118 |
Past, present and future of the InChI Trust Jason N Wilde Abstract |
| 4:15 | 119 |
InChiKey insertion technique for compound-specific and any-compound proximity search Stephen K. Boyer, Thomas Griffin, Alfredo Alba, Su Yan, Ying Chen, Scott Spangler, Eric Louie, Jeff Kreulen Abstract |
| 4:35 | 120 |
Exploring almost every InChI of nature.com Laura J Croft Abstract |
| 4:55 | Concluding remarks. | |
Section B
San Diego Convention Center
Room 25C
| Libraries and Institutional Research Evaluation | ||
|---|---|---|
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L. Solla, Organizer A. Twiss-Brooks, Organizer, Presiding |
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| 1:30 | Introductory remarks. | |
| 1:35 | 121 |
Finding the future: Using research analytical tools with journal article databases and social media data to identify high-impact research leaders and programs Elizabeth A. Brown Abstract |
| 2:00 | 122 |
Providing comparative data on published research impact (internally and externally) Donna T. Wrublewski, Denise B. Bennett, Valrie I. Davis, Michelle Leonard Abstract |
| 2:25 | 123 |
Social networking tools as public representations of a scientist Antony J Williams Abstract |
| 2:50 | Intermission. | |
| 3:00 | 124 |
Next era of research productivity evaluation: A multidimensional research assessment framework Daniel Calto, Atyab Tahir Abstract |
| 3:25 | 125 |
Measuring research: Beyond H Daniel Hook Abstract |
| 3:50 | 126 |
Methods and solutions for measuring and benchmarking the impact of research Daphne Grecchi Abstract |
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Computational Approaches to Spectroscopy Analysis Spectroscopy of Slightly Bigger Things Sponsored by COMP, Cosponsored by ANYL, CINF, and PHYS |
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Drug Discovery Stomping Bugs, Drug Style (Anti-infectives) Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI |
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Material Science Sponsored by COMP, Cosponsored by CINF, PHYS, PMSE, and POLY |
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Molecular Mechanics Applications: No Abbreviations Sponsored by COMP, Cosponsored by CINF, MEDI, and PHYS |
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THURSDAY MORNING
Section A
San Diego Convention Center
Room 27A
| General Papers Chemical Databases, Drug Discovery, and Chemical Structure Representation | ||
|---|---|---|
| R. Bienstock, Organizer, Presiding | ||
| 8:30 | 127 |
Can we really do computer-aided drug design? Matthew D Segall Abstract |
| 8:50 | 128 |
Where screening starts: Effective preprocessing of chemical libraries Matthias Hilbig, Adrian Kolodzik, Sascha Urbaczek, Matthias Rarey Abstract |
| 9:10 | 129 |
Toward a gold standard: Improving the quality of public domain chemistry databases Antony J Williams, Sean Ekins Abstract |
| 9:30 | Intermission. | |
| 9:40 | 130 |
ChemSpider as a knowledge base Valery Tkachenko, Antony Williams, Aileen Day, Jon Steel Abstract |
| 10:00 | 131 |
ChemSpider as a chemical term resolver Valery Tkachenko, Antony Williams Abstract |
| 10:20 | 132 |
How to design chemical patterns easily with an interactive editor Karen T. Schomburg, Lars Wetzer, Matthias Rarey Abstract |
| 10:40 | 133 |
Lexichem TK 2.1.0 Edward O Cannon Abstract |
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Drug Discovery Inside of a Ligand Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI |
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Material Science Sponsored by COMP, Cosponsored by CINF, PHYS, PMSE, and POLY |
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Molecular Mechanics Proteins are Just Plain Interesting Sponsored by COMP, Cosponsored by BIOL, CINF, MEDI, and PHYS |
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THURSDAY AFTERNOON
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Drug Discovery Talking About Ligands Sponsored by COMP, Cosponsored by BIOL, CINF, and MEDI |
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Material Science Sponsored by COMP, Cosponsored by CINF, PHYS, PMSE, and POLY |
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Molecular Mechanics Application of Our Hip Methodologies Sponsored by COMP, Cosponsored by BIOL, CINF, MEDI, and PHYS |
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Molecular Mechanics Proteins: There is Nothing Plain and Simple About 'Em. Sponsored by COMP, Cosponsored by BIOL, CINF, MEDI, and PHYS |
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The Division gratefully acknowledges contribution from its sponsors.
