#221 - Technical Sessions
ACS National Meeting
April 1-5, 2001
San Diego, CA
Robert Snyder, Program Chair
OTHER SYMPOSIA OF INTEREST: Biotechnology And Pharmaceutical Patents (Biotechnology Secretariat Session) Pharma Informatics: Integration Of Bioinformatics And Cheminformatics (Biotechnology Secretariat Session) Designing Focused Libraries for Drug Discovery: Hit to Lead to Drug (cosponsored with Division of Computers in Chemistry, Mon, Tue) SOCIAL EVENTS: BUSINESS MEETING: No Business Meeting Scheduled for San Diego; next Business Meeting will be held in Chicago OPEN CAS/ACS PUBLICATIONS MEETING: Monday |
SUNDAY MORNING
Section A
Web-Based Information Sources I
Hyatt Regency, Regency C |
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R. W. Snyder and J. C. Holt, Organizer | ||
8:30 | 1 |
Keynote Address: Chemical information and the Web: Past, present, and future. S. R. Heller - Abstract |
9:00 | 2 |
Universal approach to Web-based chemistry using XML and CML. P. Murray-Rust, H. S. Rzepa, M. Wright - Abstract |
9:30 | 3 |
ChemGuide and PublishersGuide: A novel portal concept. R. Deplanque, J. T. Bohlen, M. Langner - Abstract |
10:00 | 4 |
From custom R&D web implementations to fully operational e-commerce sites: Technology and examples S. Ash, J. Bandy - Abstract |
10:30 | 5 |
Traditional online services vs. the web: Do you get what you pay for? R. A. Wolff, E. Shanbrom - Abstract |
11:00 | 6 |
NIST computational chemistry comparison and benchmark databas. R. D. Johnson III - Abstract |
SUNDAY AFTERNOON
Section A
Electronic Chemistry Publishing
Hyatt Regency, Regency C |
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S. Lin and P. F. Rusch, Organizer -- Cosponsored with Chemical Structure Association | ||
1:30 | 7 |
Chemistry preprint server: A revolution in chemistry communication. J. R. Weeks, B. A. Vickery - Abstract |
2:00 | 8 |
Electronic journals from the Royal Society of Chemistry. J. S. Humphrey, R. Parker - Abstract |
2:30 | 9 |
Electronic chemistry conferences: Seven years of CONFCHEM. S. E. Van Bramer, D. Rosenthal, B. Tissue - Abstract |
10:30 | 10 |
Electronic chemistry publishing: A librarian's perspective. D. L. Roth, K. Douglas - Abstract |
11:00 | 11 |
Integrated web publications for crystallography B. McMahon - Abstract |
SUNDAY AFTERNOON
Section B
Web-Based Information Sources II Hyatt Regency, Regency D |
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R. W. Snyder and J. C. Holt, Organizer | ||
1:00 | 12 |
SPARK: A tool for discovering structure-property-activity relationship knowledge. Y. Martin, J. Delazzer, E. Danaher - Abstract |
1:30 |
13 |
Text and (con)text in molecular visualization. F. T. Marchese - Abstract |
2:00 |
14 |
Dymond linking: Point-and-click structure and reaction searching A. Lawson, C. Leonard - Abstract |
2:30 | 15 |
MapMaker: A tool for product-based library optimization. J. I. Manchester, R. A. Czerminski, J. Patterson, D. S. Hartsough - Abstract |
3:00 | 16 |
Web tools for library design. M. Bradley - Abstract |
3:30 |
17 |
Web-based tools for compound selection, library design, and compound acquisition . A. R. Leach - Abstract |
MONDAY MORNING
Electronic Chemistry Publishing Hyatt Regency, Regency C |
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S. Lin and P. F. Rusch, Organizer | ||
9:00 | 18 |
Future of electronic chemistry publication S. M. Bachrach - Abstract |
9:30 | 19 |
Science of synthesis: Transformation of a classical tertiary reference work for synthetic chemistry into a comprehensive electronic source of evaluated information. G. F. Herrmann - Abstract |
10:00 | 20 |
Stanford University’s HighWire Press: Continuing to raise the bar in electronic journal publishing.. V. Reich, G. A. Baysinger - Abstract |
10:30 | 21 | Supplementing full text journals with factual databases J. Rumble Jr., A. Y. Lee, D. Blakeslee, S. Young - Abstract |
11:00 | 22 |
Electronic chemistry publication in China. W. Zhao, R. Xu, S. Lin - Abstract |
Biotechnology And Pharmaceutical Patents
Cosponsored with Biotechnology Secretariat
MONDAY AFTERNOON
Electronic Chemistry Publishing Hyatt Regency, Regency C |
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S. Lin and P. F. Rusch, Organizer | ||
1:30 | 23 |
Electronic conference on synthetic organic chemistry. S. Lin, A. Gutnov, S. Lin, C. D. Nager - Abstract |
2:00 | 24 |
Hunting for free chemical journal articles on the World Wide Web. S. Yu - Abstract |
2:30 | 25 |
Ullmann's Encyclopedia of Industrial Chemistry: >From print to electronic. A. Eckerle - Abstract |
4:00 | 26 | CANCELLED - Division Business Meeting |
4:30 | 27 |
Open Meeting: Committees on Publications and on Chemical Abstracts Service. R. W. Snyder - Abstract Text not Available |
Pharma Informatics: Integration Of Bioinformatics And Cheminformatics
Cosponsored with Biotechnology Secretariat
MONDAY EVENING
Sci-Mix Convention Center, Sails Pavilion |
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R. W. Snyder, Organizer | ||
9:00 - 11:00 | ||
28 |
Artificial neural network model of MDCK cell permeability. B. Steere, R. Fraczkiewicz, L. Takahashi, L. Salphati, M. B. Bolger - Abstract |
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29 |
Application of the electron-conformational method of pharmacophore identification and bioactivity prediction to group I metabotropic glutamate receptors. E. Rosines, I. B. Bersuker, J. E. Boggs - Abstract |
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30 |
Bringing decision-making computational chemistry tools to the combinatorial chemist's desktop. M. R. Frierson III, M. R. Frierson - Abstract |
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31 |
CoMFA and CoMSIA 3-D QSAR studies of epidermal growth factor receptor tyrosine kinase inhibitors.. J. K. Buolamwini, H. Assefa - Abstract |
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32 |
Online journal Molecules: Five years experience S. Lin, D. J. McPhee - Abstract |
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33 |
Pharmacophore models for identification of environmental estrogens. Q. Xie, W. Tong, H. Fang, H. Hong, R. Perkins, D. M. Sheehan - Abstract |
TUESDAY MORNING
Section A
Hyatt Regency, Regency C
Technical Intelligence - Cosponsored with Division of Chemistry and the Law, and Division of Industrial and Engineering Chemistry | ||
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T. Trippe, Organizer | ||
8:30 | 34 |
New technologies supporting technical intelligence A. J. Trippe - Abstract |
9:15 | 35 |
Role of technical intellligence in research selection and assessment: A study of twenty chemical firms. M. E. Rerek - Abstract |
10:00 | 36 |
Coaching, mentoring, consulting roles in technical intelligence. S. P. Cristina - Abstract |
10:45 | 37 |
Market strategy using patent data analysis. M. D. Bauer - Abstract |
TUESDAY MORNING
Section B
Hyatt Regency, Regency D
Advances in 3D Searching and Pharmacophores: Applications - Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry | ||
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O. F. Güner, Organizer | ||
8:30 | 38 |
Development and application of pharmacophore model of BK openers and blockers. K. H. Kim - Abstract |
9:00 | 39 |
Combiphores: Combining ligand-based and structure-based pharmacophores R. Griffith, J. B. Bremner, P. A. Keller - Abstract |
9:30 | 40 |
Pharmacophore modeling investigation of all-trans retinoic acid inhibitors. O. O. Clement, V. C. O. Njar - Abstract |
10:00 | 41 |
Pharmacophore-based molecular docking. D. Joseph-McCarthy, B. E. Thomas III, J. C. Alvarez - Abstract |
10:30 | 42 |
Using molecular dynamics to explain and predict the differences in affinities of two series of radiometal-cyclized hormone analogs. A. L. Perryman, T. P. Quinn - Abstract |
11:00 | 43 |
Multiple binding modes in CoMFA. S. Balaz, V. LukacovaAbstract |
11:30 | 44 |
Design and synthesis of novel non stroidal anti-inflammatory drug of high selectivity to human cyclooxygenase-2 on the basis of QSAR studies. T. M. El-Gogary, Y. Sherif, G. Dahab, M. Attia, M. Kabil - Abstract |
TUESDAY AFTERNOON
Section A
Hyatt Regency, Regency C
Technical Intelligence | ||
---|---|---|
T. Trippe, Organizer | ||
2:00 | 45 |
Application of benchmarking, gap, and technology analysis. M. M. Coburn, M. M. Matteo, D. J. Greenwood - Abstract |
46 |
Do patent models reveal technological capabilities? J. Klavans - Abstract |
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47 |
Patent analysis as science and art: Why you should hire a consultant to help with your patent analysis. M. E. Mogee, A. Breitzman - Abstract |
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48 |
Identifying undervalued companies via patent analysis as a means of highlighting merger/acquisition targets. A. F. Breitzman Sr., P. Thomas - Abstract |
TUESDAY AFTERNOON
Section B
Hyatt Regency, Regency D
Technical Intelligence | ||
---|---|---|
T. Trippe, Organizer | ||
1:30 | 49 |
Identification of molecular reactive sites with an interactive volume rendering tool. P. J. MacDougall, C. E. Henze - Abstract |
2:00 | 50 |
Shape and feature based approach to virtual library and database screening. S. Putta, C. Lemmen, J. Greene, P. Beroza - Abstract |
2:30 | 51 |
Modeling of ion complexation and extraction using substructural molecular fragments method. A. Varnek, G. Wipff, V. Soloviev - Abstract |
3:00 | 52 |
Drug-receptor interaction features in pharmacophore identification I. B. Bersuker - Abstract |
3:30 | 53 |
Topomer shape similarity searching of familiar compound databases. WR. D. Cramer, R. Jilek - Abstract |
4:00 | 54 |
Enhancements in Catalyst conformational model generation: Scientific and testing considerations C. Freeman, J. Li, J. Sutter, M. Waldman - Abstract |
4:30 | 55 |
On validating 3-D diversity methods: Introducing total pharmacophore diversity G. Makara, E. Wintner - Abstract |
5:00 | 56 |
OSPPREYS: An oriented substituent pharmacophore property space E. J. Martin, T. J. Hoeffel - Abstract |
WEDNESDAY MORNING
Section A
Hyatt Regency, Manchester C
Technical Intelligence | ||
---|---|---|
T. Trippe, Organizer | ||
8:30 | 57 |
Application of text mining in strategic technical planning P. Frey, N. Newman, R. J. Watts, A. L. Porter - Abstract |
9:00 | 58 |
Beyond searching: Organizing, analyzing, and presenting patents with BizInt Smart Charts for Patents. D. Q. Webb, J. A. Willmore - Abstract |
9:30 | 59 |
Pharmaceutical intelligence: Disinformation from press releases? P. R. Steele - Abstract |
10:00 | 60 |
Patent analysis via "morphogenetic patent sets". T. E. Clifton III, D. J. Pratt - Abstract |
10:30 | 61 |
Using IFI's Concordance of IPC to US Patent Classification to enhance patent analysis. D. K. Slaughter, H. M. Allcock - Abstract |
11:00 | 62 |
Patent analysis tools to explore potential R&D projects: Are lead-free products an important new thrust for the electronics marketplace? L. D. Schwartz - Abstract |
WEDNESDAY MORNING
Section B
Hyatt Regency, Manchester D
Structure-Based Data Mining Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry |
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---|---|---|
R. W. Snyder, Organizer | ||
8:00 | 63 |
Automated mining of protein structural similarities using reduced variable representations. V. Karlov, D. Beglov, E. Koistinen, D. Timotijevic, C. Padilla, J. Zheng, K. Ramnarayan - Abstract |
8:30 | 64 |
Structure-based datamining software for correlating compound classes and gene expression. P. E. Blower, C. Yang - Abstract |
9:00 | 65 |
Application of statistical methods to the prediction of B3LYP-optimized polyhedral water cluster geometries. D. J. Anick - Abstract |
9:30 | 66 |
Asymmetric similarity in action. C. J. Blankley, D. J. Wild - Abstract |
10:00 | 67 |
Effective analysis of data mining results M. Waldman, O. F. Güner - Abstract |
10:30 | 68 |
Inductive identification of good partial match queries for 3-D flex searching. R. D. Clark, E. Abrahamian, P. Fox, T. W. Heritage - Abstract |
11:00 | 69 |
Feature selection for chemical structure data mining using MDL keys. D. R. Henry, T. M. Albert, D. E. Nassau, J. L. Durant - Abstract |
11:30 | 70 |
Analyzing reaction information for combinatorial chemistry. J. Gasteiger, O. Sacher, A. Herwig - Abstract |
WEDNESDAY AFTERNOON
Section A
Hyatt Regency, Manchester C
Technical Intelligence | ||
---|---|---|
T. Trippe, Organizer | ||
1:30 | 71 |
Defensive publishing: The key to gaining and keeping the competitive advantage. R. Cantrell - Abstract |
2:15 | 72 |
Ugly symmetry: Revised information theory and its application. S. Lin - Abstract |
3:00 | 73 |
Intelligent queries by using uncertainty knowledge base system. M. Fathi, R. Hosseini - Abstract |
3:45 | 74 |
Who's researching the researchers: Practicing safe surf. J. Duberman - Abstract |
WEDNESDAY AFTERNOON
Section B
Hyatt Regency, Manchester D
Structure-Based Data Mining | ||
---|---|---|
R. W. Snyder, Organizer | ||
1:00 | 75 |
Unlocking corporate data stores with a decision analytics framework for technical decision making. S. Kenner - Abstract |
1:30 | 76 |
Virtual screening: How are we doing? M. E. Snow, J. Dunbar, L. Narasimhan, C. Humblet - Abstract |
2:00 | 77 |
New perspectives in virtual high throughput screening. J. R. Chretien, M. Pintore, F. Ros - Abstract |
2:30 | 78 |
Virtual screening: Is data mining up to the challenge? G. S. Cowan, A. Calvet, K. Johnson - Abstract |
3:00 | 79 |
Automated database tool for analyzing screening hits. J. Shen - Abstract |
3:30 | 80 |
SIV: A synergistic approach to the analysis of high-throughput screening data. A. R. Leach, D. V. S. Green, M. M. Hann, G. Harper, A. R. Whittington - Abstract |
4:00 | 81 |
Structure based data mining of high throughput screening data. S. Reiling - Abstract |
10:30 | 82 |
Impacting PhysChem property prediction and chromatography simulation with user training. R. S. DeWitte, M. McBrien, E. Kolovanov - Abstract |
THURSDAY MORNING
Hyatt Regency, Regency C
General Papers | ||
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R. W. Snyder, Organizer | ||
9:00 | 83 |
Adaptive evolutionary design of "fast-follower" structures. G. Schneider - Abstract |
9:30 | 84 |
Automated computational method for forward synthesis. G. Schneider - Abstract |
10:00 | 85 |
Comparison of the DOCK and CHARMm-dock in various protein-ligand complexes. M. Jalaie, M. Vieth, D. H. Robertson, J. A. Erickson - Abstract |
10:30 | 86 |
Identifying common mechanisms of toxicity groups for pesticides. P. M. Wagner, R. B. Perfetti - Abstract |
11:00 | 87 |
Validation study of conformer generators using PDB ligand structures. D. H. Robertson, M. Jalaie, D. J. Cummins, M. Vieth - Abstract |
THURSDAY AFTERNOON
Hyatt Regency, Regency C
General Papers | ||
---|---|---|
R. W. Snyder, Organizer | ||
1:00 | 88 |
Impact of aggregation, navigation, and the new economy on research information . D. J. Brown - Abstract |
1:30 | 89 |
B2B Electronic commerce and the chemical industry. G. Moritz - Abstract |
2:00 | 90 |
Advances in CML application. A. Dransfeld - Abstract |
2:30 | 91 |
LABTrack: Introducing a legal electronic lab notebook. R. M. Stember - Abstract |
3:00 | 92 |
Migrating successful CD products to the web: Challenge or opportunity? F. Macdonald, D. Proctor - Abstract |