ࡱ> \^[M Bbjbj== "^WW< l*******>84,>]2,44441111111$3 5R1-*1e,**42e,e,e,*4*1e,1e,e,9-0**14|( l>RS'11-20]215M+51e,>>****CINF DIVISION OF CHEMICAL INFORMATION Final Program, 224th ACS National Meeting, Boston, MA, August 18-22, 2002 R. W. Snyder, Program Chair SUNDAY MORNING Section A Virtual High-Throughput Screening Fast docking and Scoring Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry O. F. Gner, Organizer M. Waldman, Presiding 9:00 1. Ultra High Throughput Screening using THINK on the Internet. E. K. Davies, C. J. Davies 9:30 2. Next steps for virtual screening and massively distributed computing. D. M. Potts 10:00 3. Evaluating protein-ligand interactions through flexible docking. T. Hurst 10:30 4. Docking of diverse ligands to diverse protein sites: six degrees of application. T. A. Lyons, M. Dooley, A. Lamy, S. Patel, R. Hoffmann, H. Bertrand, M. Lim-Wilby 11:00 5. eHiTS: Novel algorithm for fast, exhaustive flexible ligand docking and scoring Z. Zsoldos, A. P. Johnson, A. Simon, I. Szabo, Z. Szabo 11:30 6. Effect of electrostatic models on the accuracy of ligand docking. P. W. Payne Section B Integrated Access to Chemical and Other Data Sources K. A. Harrington, Organizer, Presiding 9:00 7. Integration Continuum...different strokes for different folks K. Schwall, E. M. Shanbrom 9:30 8. Hindsight is an exact science. J. N. Potter, C. Hardy, R. D. Brown, J. Hayward 10:00 9. Bridging the gap between published and proprietary spectroscopic databases: an informatics system case study. G. M. Banik, T. Abshear 10:30 10. Developing value-added organic chemistry databases from traditional print products. D. Henderson, C. Finley 11:00 11. Linking reaction information from different sources. G. Grethe, P. Loew, H. Kraut, J. Eiblmaier SUNDAY AFTERNOON Section A Virtual High-Throughput Screening Property-based screening Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry O. F. Gner, Organizer M. Waldman, Presiding 2:00 12. Reoptimization of MDL keys for use in drug discovery. K. T. Taylor, J. L. Durant Jr., B. A. Leland, D. R. Henry, J. G. Nourse 2:30 13. Strategies for Lead Discovery Oriented Virtual Screening. T. I. Oprea 3:00 14. Application of pharmacophore fingerprint keys to structure-based design and data mining. M. Waldman, M. Hassan, C. Lin, S. N. Rao, C. M. Venkatachalam 3:30 15. Quasi2: Virtual site model derivation and application to lead identification. D. G. Lloyd, N. C. Perry, N. P. Todorov, I. J. P. de Esch, I. L. Alberts 4:00 16. Identification of Potent and Novel a4b1 Antagonists using In Silico Screening. J. Singh, S. Adams, W. Lee, H. van Vlijmen 4:30  17. Unified virtual ADME/Tox using a hierarchy of machine learning models. G. Lanza, W. Mydlowec 5:00  18. Application of 1D-similarity analysis to predict plausible modes of CYP-450 metabolism. C. Duraiswami, S. L. Dixon, J. J. Baldwin Section B Integrated Access to Chemical and Other Data Sources K. A. Harrington, Organizer, Presiding 2:00 19. Exact chemical structure batch mode searches. C. A. Lipinski 2:30 20. Integration of disparate data sources from genomics to chemistry. R. D. Brown, D. Benham 3:00 21. How to build and deploy chemoinformatics applications. L. J. Culot Jr. 3:30 22. Hybrid methodologies for pKa prediction and database selection. M. J. Rice, R. T. Weekley, W. K. Ridgeway, P. A. Sprengeler MONDAY MORNING Section A Virtual High-Throughput Screening Novel Approches Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry O. F. Gner, Organizer, Presiding 8:30 23. Rule-based two-layer model for virtual high throughput screening. R. M. Flaig, T. F. Kochmann, R. Eils 9:00 24. DNA decompiler for the establishment of bootstrapping rules. T. F. Kochmann, R. M. Flaig, C. Busold, R. Eils 9:30 25. Application of chemometric and QSAR approaches to scoring ligand-receptor binding affinity. A. Tropsha, J. Feng, A. Golbraikh, C. Breneman, W. Deng, N. Sukumar 10:00 26. Evaluation of ligand-receptor binding affinity with a novel statistical scoring function derived from Delaunay tessellation of protein-ligand interface. A. Tropsha, J. Feng 10:30 27. Massive Virtual Library (MVL) Screening at Biogen: An Integrated Approach From Medicinal Chemistry Design to Decision. D. N. Chin, C. Chuaqui, H. van Vlijmen, X. Zhang, R. Petter, J. Singh 11:00 28. Fuzzy logic based focused libraries (FL/FL) for HTS screening: application to anti-carcinogenic compounds. J. R. Chretien, M. Pintore, N. Piclin, F. Ros 11:30 29. Moores Law and the future of virtual screening. W. Mydlowec Section B Digital Archiving C. Huber, Organizer, Presiding 8:30 Introductory Remarks. 8:35 30. 100 years HoubenWeyl Methods of Organic Chemistry: Entering the New Millennium. G. F. Herrmann, R. Hoppe, K. Kurz 9:00 31. Building digital archives for scientific information. L. R. Solla 9:25 32. Digital Archiving: Experiences of a major commercial publishing house. C. A. Spiteri 9:50 33. DSpace: MIT's Digital Repository. M. Branschofsky 10:15 34. Implementing the Physical Review Online Archive (PROLA). M. D. Doyle 10:40 35. Journey from books to analytical informatics. M. Scandone, D. Kernan 11:05 36. LOCKSS: Lots of copies keeps stuff safe. V. Reich, G. Baysinger 11:30 37. Combining heterogeneous physical property data sets. P. J. Linstrom 11:55 Discussion. MONDAY AFTERNOON Section A Virtual High-Throughput Screening Advances in Software Tools Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry O. F. Gner, Organizer, Presiding 2:00 38. Evaluation, Comparison and Successful Application of Virtual Screening Tools R. T. Kroemer, J. McDonald, D. Rohrer, A. Vulpetti, J. Trosset, S. Rao, J. Irwin, B. Shoichet, C. McMartin, P. Stouten 2:30 39. Assessing the quality of virtual screening results for combinatorial libraries. D. G. Sprous, R. D. Clark, J. M. Leonard, T. W. Heritage 3:00 40. Virtual high throughput screening using LigandFit as an accurate and very fast tool for docking, scoring, and ranking M. Lim-Wilby, J. Jiang, M. Waldman, C. M. Venkatachalam 3:30 41. EasyDock: a new docking program for high-throughput screening and binding-mode search. N. P. Todorov, R. L. Mancera, P. Kallblad, P. Monthoux 4:00 42. Glide: a new paradigm for rapid, accurate docking and scoring in database screening T. A. Halgren, R. B. Murphy, J. Banks, D. Mainz, J. Klicic, J. K. Perry, R. A. Friesner 4:30 43. RACHEL: A new tool for structure-based lead optimization. C. M. W. Ho 5:00 44. HostDesigner: a program for the de novo structure-based design of molecular receptors with binding sites that complement metal ion guests. T. K. Firman, B. P. Hay Section B Electronic Notebooks and Related Systems for Knowledge Management in R&D - State of the Technology Cosponsored with Division of Laboratory Automation, and Division of Chemical Technicians R. Lysakowski Jr., Organizer 1:00 45. Collaborative eR&D - what is it and how do electronic notebooks fit into it ? R. Lysakowski Jr. 1:30 46. Components of Research Laboratory Notebooks Policy. S. C. Diaz 2:00 47. An E-Notebook success story, a roadmap for future trips C. J. Ruggles, J. Rizzi, J. Manrique 2:30 48. LabBook incorporated's eLabBook knowledge management solution. T. Tom Zupancic 3:00 49. Roundtable discussion focused on implementation successes and issues for collaborative electronic notebooks and collaborative eR&D environments. R. Lysakowski Jr. 3:30 Intermission. 4:00 50. CINF Division Business Meeting. A. Berks 4:30 51. Open Meeting: Committees on Publications and on Chemical Abstracts Service. R. J. Massie, R. D. Bovenschulte MONDAY EVENING Unknown Site Unknown Room Sci-Mix R. W. Snyder, Organizer 8:00 - 10:00 52. Development of a polymer property database from traditional print products. M. Johnson, D. Henderson 53. Teaching and learning of strucural organic chemistry with nomenclature/structure software. B. Ramsay, A. J. Williams, A. Erin, R. Martin 54. Homogenizing analytical data from multiple vendors into a unified workspace. A. J. Williams 55. Aventis Competitor Tracking Database. C. Rudolph, H. Heitsch, R. Munoz-Sanz 56. Knowledge management in the spectral laboratory. M. Scandone, G. M. Banik 57. Molecular docking for generating peptides inhibitors for thrombin. C. C. Clement, J. Gingold, M. Philipp 58. Visualization of results in markush structure database searches. A. H. Berks TUESDAY MORNING Skolnik Award Symposium: Searching and Indexing of Chemical Patents - Yesterday, Today, & Tomorrow Cosponsored with Division of Chemistry and the Law G. Cross, Organizer P. Norton, Presiding 9:00 Introductory Remarks. 9:05 59. Digging Deeper: from holes in cards to whole structures - indexing chemistry at Derwent. P. Norton 9:35 60. Polymer searching: a capability in progress. S. M. Kaback 10:05 61. Polymer indexing by IFI past, present, and future H. M. Allcock, D. Slaughter 10:35 62. Broadening horizons, sharpening the focus: The challenges of searching multiple datasets to obtain focused recall R. W. Neale, S. Hajkowski, L. Clark, G. Cross TUESDAY AFTERNOON Skolnik Award Symposium: Searching and Indexing of Chemical Patents - Yesterday, Today, & Tomorrow Cosponsored with Division of Chemistry and the Law G. Cross, Organizer P. Norton, Presiding 2:00 Introductory Remarks. 2:05 63. Chemical patent indexing and Gresham's Law. E. S. Simmons 2:35 64. Chemical structures and reactions in CAS databases searching for prior art. M. J. Toussant 3:05 65. Biotechnology patent searching: past, present and future S. Burcham 3:35 66. Back for the future: making coding cool. G. Cross, K. Hancox 4:05 Concluding Remarks. WEDNESDAY MORNING Section A Combinatorial Chemistry Informatics Cosponsored with Division of Computers in Chemistry, Division of Laboratory Automation, and Division of Medicinal Chemistry P. Kocis, Organizer D. A. Evans, Organizer, Presiding 9:00 67. Developing HT Information Systems, a modular design S. Coles 9:30 68. Automating Library Design. M. J. Duffield, K. Daniels 10:00 69. On a new model for cheminformatics: Learning the classes of compounds. D. Korkin 10:30 70. Choosing the proper grid resolution for cell-based diversity estimation. D. N. Rassokhin, D. K. Agrafiotis 11:00 71. Quantification of drug-likeness and similarity for combinatorial follow-on libraries. M. J. Rice, R. T. Weekley, P. A. Sprengeler 11:30 72. Predicting generic methods and retention times for high-throughput chromatography. D. Jouravleva, S. Macdonald, M. McBrien, E. Kolovanov Section B Scientific Communications Today: Chemistry and Copyrights Cosponsored with Division of Chemistry and the Law J. Rumble Jr., Organizer 9:00 73. Copyright and the EU Database Directive: Issues for chemistry. J. R. Rumble Jr. 9:30 74. Pressures on the public domain in scientific data and information. P. F. Uhlir 10:00 75. IPR and modern scientific society publishing. E. S. Slater 10:30 76. Copyright and the information industry. D. Duncan 11:00 77. Database protection and academic research. H. J. Onsrud 11:30 78. An academic chemist looks at copyright. S. S. Zimmerman WEDNESDAY AFTERNOON Section A Combinatorial Chemistry Informatics Cosponsored with Division of Computers in Chemistry, Division of Laboratory Automation, and Division of Medicinal Chemistry D. A. Evans, Organizer P. Kocis, Organizer, Presiding 2:00 79. Integration of Combinatorial Chemistry Analyses with Other Relevant Information. J. Saffer 2:30 80. Barriers to effective integration in chemical experiment management software. J. C. Phelan 3:00 81. Application of statistical design tools for improved efficiency in chemistry development for high-throughput parallel synthesis. J. E. Patterson, R. Nicewonger 3:30 82. Library design using multi-dimensional SAR analysis: Incorporating structure-based predictions. C. Sage, K. Holme, M. Sud 4:00 83. Use of recursive partitioning/simulated annealing (RP/SA) for mining combinatorial libraries. P. Blower, P. Kocis 4:30 84. NMR Prediction Software and Applications to the Screening of Combinatorial Libraries. A. J. Williams, S. Golotvin Section B Data Warehousing Cosponsored with Division of Computers in Chemistry P. Caduff, Organizer 2:00 85. Computational proteomics: Genome-scale analysis of protein structure, function, & evolution M. Gerstein, P. Harrison, J. Qian, R. Jansen, V. Alexandrov, P. Bertone, R. Das, D. Greenbaum, W. Krebs, Y. Liu, H. Hegyi, N. Echols, J. Lin, C. Wilson, A. Drawid, Z. Zhang, Y. Kluger, N. Lan, N. Luscombe, S. Balasubramanian 2:30 86. Federated databases: The next level. P. M. Smith 3:00 87. Practical meta data solutions for the large data warehouse. T. Gransee, P. Vosters, R. Duncan 3:30 88. So you have a data warehouse - Now What? W. Langton, R. Durvasula, J. Pitney 4:00 89. Using OLAP and data mining technologies for trending, knowledge discovery, and collaborative commerce J. Griffin 4:30 Panel Discussion. THURSDAY MORNING Section A Managing Genomic Information Cosponsored with Division of Biological Chemistry, and Division of Computers in Chemistry R. V. Buckley, Organizer 9:00 Introductory Remarks. 9:05 90. Challenges of information provision in a dynamic genomic landscape. R. V. Buckley, G. Stokes 9:35 91. Integration of genomic, biological, and chemical data in drug discovery T. Laz 10:05 92. Genomics gorilla....handling sequence overload D. B. French, D. B. Sidhu, E. M. Shanbrom 10:35 93. Managing and providing biosequence information in the STN host environment. I. Schindler, R. Stuike-Prill 11:05 94. Multiscale hierarchical classifications of genes for genomics HTS analysis. C. Yang, L. Yu 11:35 95. Management, integration and cross-referencing of genomic information A. Caruso 12:05 Concluding Remarks. Section B Careers in Chemical Information Cosponsored with Younger Chemists Committee P. Barnett, Organizer 9:00 96. Life after the lab (or how to never leave university). P. E. Meindl 9:30 97. What to expect in a small corporate R&D library. S. C. Boito 10:00 98. Chemical information careers in the government. J. R. Rumble Jr. 10:30 99. Searching Patents: Background, careers and the future R. Kaminecki 11:00 100. Creating content and selling it: a career in publishing. K. Kurz 11:30 101. Some novel perspectives with a computational chemistry degree. J. L. Nauss THURSDAY AFTERNOON Use of Chemical Information R. W. Snyder, Organizer 1:00 102. Teaching and learning of strucural organic chemistry with nomenclature/structure software. B. Ramsay, A. J. Williams, A. Erin, R. Martin 1:30 103. Application integration: Providing coherent drug discovery solutions. M. Miller, M. Sud 2:00 104. The APRILSTM (Automated Plate Re-Mapping and Integrated Library Services) System: Using Open Source Tools to Solve Thorny Informatics Problems Inexpensively. M. R. Frierson III, B. Lou, S. Beltz 2:30 105. Homogenizing analytical data from multiple vendors into a unified workspace. A. J. Williams 3:00 106. Effective chemical information. J. M. Goodman 3:30 107. Snapshot of content, retrieval, and quality of some chemical information systems D. Rehm 4:00 108. Battling the data avalanche a chemical data management solution for the smallcap company. K. K. Turnbull 4:30 109. Command and control of the drug discovery factory: Putting chemists in the driver's seat. 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