Convention Center Details and Logistics
Technical Program | Boston |
| Convention Center Details and Logistics |
| ACS Conference Links |
| Sunday, 8/19/2007 8:25 AM - 5:40 PM Boston Convention and Exhibition Center (BCEC) 252A, Oral | CINF |
Drug Reprofiling | Section A |
| Organized by: Alexander Tropsha, Christopher A. Lipinski | |
8:25 AM | Introductory Remarks | ||||||
8:30 AM | Mining the receptorome: A powerful approach for predicting efficacies and side-effects of repositioned medications. B. L. Roth | ||||||
8:55 AM | Side effect profile prediction: Computational tackling of big pharma's worst nightmare at an early stage. J. Scheiber J. L. Jenkins, A. Bender, S. Whitebread, J. Hamon, L. Urban, K. Azzaoui, J. H. Nettles, M. Glick, J. W. Davies | ||||||
9:20 AM | Development of high-throughput repurposing technologies. J. Prous Jr. D. Aragones | ||||||
9:45 AM | Use of integrative pharmacology in drug repositioning. T. Barnes | ||||||
10:10 AM | Intermission | ||||||
10:30 AM | Transcriptional connectivity map for biomedical discovery. J. Lamb | ||||||
10:55 AM | GAUDI: An integrated tool for navigating through the small molecule - target protein space. T. I. Oprea J. Mestres | ||||||
11:20 AM | Relating protein pharmacology by ligand chemistry. J. J. Irwin M. Keiser, B. L. Roth, B. Armburster, P. Ernsberger, B. K. Shoichet | ||||||
11:45 AM | Hypothesis-driven drug reprofiling based on a novel systems biology approach. F. S. Young | ||||||
12:10 PM | Lunch Break | ||||||
2:00 PM | MLR-1023: A drug candidate for type II diabetes with a novel molecular target discovered by using an in vivo drug repositioning approach. M. S. Saporito C. A. Lipinski, A. Ochman, D. Koemer, J. Batten, A. Reaume | ||||||
2:25 PM | Construction of a virtual library of endocrine disruptors for in silico target fishing. C. Laggner L. G. Nashev, D. Schuster, T. Langer, A. Odermatt | ||||||
2:50 PM | Emergency discovery of novel antimicrobials among known drugs in response to new and re-emerging infectious threats. A. Cherkasov | ||||||
3:15 PM | Effective and rapid bio-activity profiling using pharmacophore-based parallel screening. T. Langer T. M. Steindl, D. Schuster, J. Kirchmair, R. Hoffmann, C. Laggner, G. Wolber | ||||||
3:40 PM | Intermission | ||||||
4:00 PM | Knowledge-based prediction for alternate indications and targets for known drugs. A. W. E. Chan J. P. Overington | ||||||
4:25 PM | Synergistic advantages of drug reprofiling and clinical trial offshoring in India. J. Maki | ||||||
4:50 PM | Drug reprofiling platform as a risk leverage strategy in drug discovery. A. Mochizuki | ||||||
5:15 PM | Taking advantage of therapeutic switching: commercialisation in a world of generic substitution. D. Cavalla |
| Sunday, 8/19/2007 9:00 AM - 4:30 PM Boston Convention and Exhibition Center (BCEC) 251, Oral | CINF |
E-Books for Chemistry Research and Instruction | Section B |
| Organized by: Charles F. Huber | |
9:00 AM | CRC Handbook of Chemistry and Physics: E-book and beyond. F. Macdonald D. R. Lide, R. Morris | ||||||
9:30 AM | Challenges in building e-books collections. A. Twiss-Brooks | ||||||
10:00 AM | Doing 18th century chemistry in the 21st century: the value of 18th and 19th century digitized books and journals. S. A. Koch | ||||||
10:30 AM | eBook customers and product design. C. F. Wain | ||||||
11:00 AM | Expect at least six times more usage from e-books than the print version: The acquisitions and usage of a large e-book collection at Texas A&M University. K. M. Jackson R. Kimball, G. Ives | ||||||
11:30 AM | Lunch Break | ||||||
2:00 PM | Improving cross-searchability of interactive e-books in Knovel Library by normalizing chemical data. S. I. Gurke | ||||||
2:30 PM | Aligning authors, publishers, and customers - finding the right solution for eBooks in chemistry. M. Forster | ||||||
3:00 PM | E-Books in chemistry: Are they being used? B. Thomsett-Scott | ||||||
3:30 PM | Transformation of reference books in chemistry from print to electronic: What works and what doesn't. M. Lafferty | ||||||
4:00 PM | Panel Discussion |
| Monday, 8/20/2007 8:30 AM - 5:00 PM Boston Convention and Exhibition Center (BCEC) 252A, Oral | CINF |
Herman Skolnik Award Symposium | Section A |
| Organized by: R. S. Pearlman, O. F. Guner, A. Rusinko III Presiding: A. Rusinko III, , O. F. Guner | |
8:30 AM | Fractal properties of representations of chemical libraries. M. Grigorov | ||||||
9:00 AM | Recent trends in library design: "rational design" revisited. D. Schnur C. L. Cavallaro | ||||||
9:30 AM | Generating diverse and biologically relevant ensembles of ligand conformers: Addressing flexible rings using a generalized knowledge-based approach. B. B. Masek R. Dorfman, K. M. Smith, R. D. Clark | ||||||
10:00 AM | Intermission | ||||||
10:30 AM | Ligand based virtual screening using BCUT descriptors. U. Lessel | ||||||
11:00 AM | ChemModLab: A Web-based cheminformatics modeling laboratory. S. S. Young A. D. Brooks, W. Welch, M. G. Khaledi, D. Hawkins, K. Patil, G. W. Howell, R. T. Ng, M. T. Chu, J. M. Hughes-Oliver | ||||||
11:30 AM | Bridging the gap between discovery data and development decisions. J. M. Skell | ||||||
12:00 PM | CINF Luncheon: "Visualizing Wikipedia: A Tale of Life, Love, and Bureaucracy" Fernanda B. Viégas, Martin Wattenberg | ||||||
2:00 PM | CONCORD and early 3D Search systems. A. Rusinko III K. M. Smith | ||||||
2:30 PM | Application of DiverseSolutions (DVS) in the establishment and validation of a target class-directed chemistry space. E. L. Stewart P. J. Brown, J. A. Bentley, T. M. Willson | ||||||
3:00 PM | Flexible ligand alignment protocols and their use in de novo design. J. R. Damewood C. L. Lerman | ||||||
3:30 PM | Cheminformatics for computational chemistry and computer-aided molecular discovery. R. S. Pearlman Y. Wu, K. M. Smith, B. B. Masek | ||||||
4:05 PM | Award presentation | ||||||
4:10 PM | Intermission | ||||||
4:15 PM | Open Meeting. CINF Division. | ||||||
4:30 PM | Open Meeting. Committees on Publications and Chemical Abstracts Service. |
| Monday, 8/20/2007 8:00 PM - 10:00 PM Boston Convention and Exhibition Center (BCEC) Exhibit Hall - C, Poster | CINF |
Sci-Mix |
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| Organized by: L. R. Solla, G. Grethe | |
8:00 PM | Molecular profiling of inhibitor analogs of Indinavir and the HIV mutation pattern. B. Bhhatarai R. Garg | ||||||
8:00 PM | Pharmacodynamic modeling of C2 symmetric HIV-1 protease inhibitors. R. C. Kasara R. Garg | ||||||
8:00 PM | Proper use of cross-validation while descriptor-thinning: Naïve versus true q2. R. Natarajan S. C. Basak, D. M. Hawkins, J. Karaker | ||||||
8:00 PM | Using a chatbot to access chemical information. D. Jiao | ||||||
8:00 PM | Revised chemical component dictionary for the Worldwide Protein Data Bank. M. Yousufuddin D. Dimitropoulos, Z. Feng, J. Ory, H. Sun, J. Westbrook, K. Henrick, H. Berman | ||||||
8:00 PM | Systematic, automated analysis of solubilising groups in oral drugs. P. N. Mortenson M. S. Congreve, C. W. Murray | ||||||
8:00 PM | MUT-HIV: Mutation database of HIV proteases. R. Garg S. A. Reddy, X. Zhang, A. R. Hadeagh | ||||||
8:00 PM | Desktop cheminformatics: A new free application for end users. T. Dudgeon P. Hamernik, G. Priok, S. Dorant, F. Csizmadia | ||||||
8:00 PM | Phylochemical Tree" for drug targets: Putting biological activities into context via ligand-based similarity measures. A. Bender J. L. Jenkins, J. W. Davies | ||||||
8:00 PM | Combining natural language processing with substructure search for efficient mining of scientific literature. S. K. Dogra R. Hariharan | ||||||
8:00 PM | Scoring function to rank pharmacophoric alignments and its application to h1 antagonists. T. H. Huynh Buu G. Wolber, T. Langer, P. Lackner, G. Lirk | ||||||
8:00 PM | PIME: A quantitative predicting application to find the isoelectric points for peptides. D. Li | ||||||
8:00 PM | An address book for chemical space: The Chemical Structure Lookup Service (CSLS). M. Sitzmann I. V. Filippov, W -D. Ihlenfeldt, M. C. Nicklaus |
| Tuesday, 8/21/2007 8:30 AM - 12:05 PM Boston Convention and Exhibition Center (BCEC) 205 A/B, Oral | PRES |
Going With the Information Flow: Chemical Abstracts Service 100th Anniversary Presidential Symposium |
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| Organized by: Janice E. Mears, Eric Shively, Mary Virginia Orna Presiding: Mary Virginia Orna | |
8:30 AM | Introductory Remarks M. V. Orna | ||||||
8:35 AM | An impressionistic look at the history of CAS Robert J. Massie | ||||||
9:10 AM | The CAS database: Back to the future Catharina Maulbecker | ||||||
9:45 AM | The importance of CAS to the world's scientists Hideaki Chihara | ||||||
10:20 AM | Chemical Abstracts service: Its role in the history and evolution of scientific information Bonnie Lawlor | ||||||
10:55 AM | SciFinder: It's part of the R&D process Damon Ridley | ||||||
11:30 AM | Concluding Remarks C. T. Hunt ACS President |
| Tuesday, 8/21/2007 2:00 PM - 5:25 PM Boston Convention and Exhibition Center (BCEC) 252A, Oral | CINF |
Chemical Logistics and Informatics Challenges for Companies Small, Medium and Large I Know the Data is Around Here Somewhere | Section A |
| Organized by: T. Wright, Mitchell A. Miller | |
2:00 PM | Introductory Remarks | ||||||
2:05 PM | Decision making for research informatics: Technical, financial and organizational considerations and method. G. Fond | ||||||
2:30 PM | Chemical Compliance Analytical System (C-CAS). G. R. Thompson | ||||||
2:55 PM | Chemistry informatics in academic laboratories. M. P. Hudock | ||||||
3:20 PM | Complete chemical inventory management. R. D. Feinstein J. Moeder, B. Daniel, A. Reum, G. Fond | ||||||
3:45 PM | Developing proprietary systems in a small company environment. C. Nair | ||||||
4:10 PM | Outsourcing of discovery informatics -the new Indian model. E. A. Jamois S. Subramaniam | ||||||
4:35 PM | Chemical inventory services. J. Jegla M. A. Miller | ||||||
5:00 PM | Use of Chem SW CisPro for inventory and MSDS management. S. C. Boito |
| Tuesday, 8/21/2007 2:00 PM - 4:35 PM Boston Convention and Exhibition Center (BCEC) 251, Oral | CINF |
Chemical Information Education Round Table | Section B |
| Organized by: Susan K. Cardinal, Andrea B. Twiss-Brooks | |
2:00 PM | Introductory Remarks | ||||||
2:05 PM | Partnering with the libraries: Chemical information instruction for a large freshmen core chemistry course. A. Locknar, D. R. Sadoway | ||||||
2:35 PM | Providing for graduate student information needs at a large research university. J. R. Garritano | ||||||
3:05 PM | Chemical information course at a small public liberal arts college. A. K. Hovland | ||||||
3:35 PM | Undergraduate cooperative access to information resources. R. G. Landolt | ||||||
4:05 PM | Panel Discussion. |
| Wednesday, 8/22/2007 9:00 AM - 5:20 PM Boston Convention and Exhibition Center (BCEC) 252A, Oral | CINF |
Cheminformatics Techniques in Bioinformatics-Related Applications | Section A |
| Organized by: R. Guha | |
9:00 AM | Introductory Remarks. | ||||||
9:05 AM | Bio- and chem-Informatics: Where do the twain meet? N. Sukumar C. M. Breneman, K. P. Bennett, C. Bergeron, T. Hepburn, C. M. Sundling, S. Garde, R. Godawat, I. Manjrekar, M. McLellan, M. Krein | ||||||
9:35 AM | Enabling systems biology: Automated elucidation of metabolite structures. C. Steinbeck M. Rojas, T. Helmus, E. Willighagen, S. Kuhn | ||||||
10:05 AM | Genome scale enzyme-metabolite and drug-target interaction predictions using Support Vector Machines. J -L. Faulon | ||||||
10:35 AM | Intermission | ||||||
10:50 AM | Structural similarity of binding sites in analogous enzymes. S. Vajda Y. Shen, D. Beglov, R. Brenke, D. Kozakov, | ||||||
11:20 AM | Using reaction mechanism to measure enzyme similarity. N. M. O'Boyle G. L. Holliday, D. E. Almonacid, J. B. O. Mitchell | ||||||
11:50 AM | Lunch Break | ||||||
1:30 PM | Introductory Remarks. | ||||||
1:35 PM | Development of mathematical biodescriptors for proteomics maps. S. C. Basak B. D. Gute | ||||||
2:05 PM | Prediction of small molecule targets based on protein domains: Extrapolation into unknown target space. J. L. Jenkins A. Bender, D. Mikhailov | ||||||
2:35 PM | Phylochemical Tree" for drug targets: Putting biological activities into context via ligand-based similarity measures. A. Bender J. L. Jenkins, J. W. Davies | ||||||
3:05 PM | Intermission | ||||||
3:20 PM | Structural genomics approach to the assessment of biologically relevant diversity of compound collections. J. O. Ebalunode Z. Ouyang, J. Liang, W. Zheng | ||||||
3:50 PM | Combining natural language processing with substructure search for efficient mining of scientific literature. S. K. Dogra R. Hariharan | ||||||
4:20 PM | Methods for effective virtual screening and scaffold-hopping in chemical compounds. N. Wale G. Karypis, I. A. Watson | ||||||
4:50 PM | Bioinformatics to chemistry to therapy: Some case studies deriving information from the literature. D. Walter |
| Wednesday, 8/22/2007 9:00 AM - 12:35 PM Boston Convention and Exhibition Center (BCEC) 251, Oral | CINF |
Intellectual Property and Licensing | Section B |
| Organized by: Pamela J. Scott | |
9:00 AM | Introductory Remarks. | ||||||
9:05 AM | Introduction to licensing chemical technology and intellectual property. B. C. Meadows | ||||||
9:35 AM | Licensing and technology transfer: An academic perspective. T. Herlihy | ||||||
10:05 AM | Licensing and technology transfer: Planning for the future. C. M. Sorensen | ||||||
10:35 AM | Role of information management in pharmaceutical licensing and partnering. S. Wang | ||||||
11:05 AM | Government and academic issues on IP rights and licensing in Europe. S. R. Adams | ||||||
11:35 AM | Impact of recent court decisions and intellectual property trends on licenses and agreements. P. Waller | ||||||
12:05 PM | Discussion |
| Thursday, 8/23/2007 8:30 AM - 4:50 PM Boston Convention and Exhibition Center (BCEC) 252A, Oral | CINF |
General Papers | Section A |
| Organized by: Leah R. Solla | |
8:30 AM | Automated generation of pharmacophore type constraints to improve FlexX docking. A. Volkamer T. Lengauer, A. Kämper | ||||||
8:55 AM | Scoring function to rank pharmacophoric alignments and its application to h1 antagonists. T. H. Huynh Buu G. Wolber, T. Langer, P. Lackner, G. Lirk | ||||||
9:20 AM | New approaches to 3D pharmacophore searches in virtual screening for bioactive molecules. Y. Podolyan G. Karypis | ||||||
9:45 AM | Plate cherry picking: A novel semi-sequential screening paradigm for cheaper, faster, information-rich compound selection. M. Glick | ||||||
10:10 AM | On some aspects of validation of predictive QSAR models. K. Roy J. T. Leonard, P. P. Roy | ||||||
10:35 AM | Tailoring molecular similarity metrics for property estimation. B. D. Gute S. C. Basak, D. M. Hawkins | ||||||
11:00 AM | PIME: A quantitative predicting application to find the isoelectric points for peptides. D. Li | ||||||
11:25 AM | Learning optimum Decision Trees: Influence of parameter choice and feature selection. S. | ||||||
11:50 AM | Lunch Break | ||||||
1:30 PM | Evaluation of 3D descriptors in virtual screening. X. Ning G. Karypis | ||||||
1:55 PM | Relative chirality index: Novel approach for the numerical characterization of molecular chirality. R. Natarajan S. C. Basak | ||||||
2:20 PM | An address book for chemical space: The Chemical Structure Lookup Service (CSLS). M. Sitzmann I. V. Filippov, W -D. Ihlenfeldt, M. C. Nicklaus | ||||||
2:45 PM | Spectral reference databases: Traditional, open access, or somewhere in between? G. M. Banik L. Collins, M. Scandone, T. Abshear | ||||||
3:10 PM | Protein-ligand interaction fingerprints: Method, user interface and case studies. A. M. Clark | ||||||
3:35 PM | Using the PDBML schema to disambiguate PDB files. H. J. Feldman | ||||||
4:00 PM | Visualizing biological activity profiles using target affinity maps. F. Bendix V. Sladariu, T. Langer, G. Wolber | ||||||
4:25 PM | Tautomer and conformer focusing in structure-based drug discovery. H. Zhu |