#217 Technical Program

ACS Chemical Information Division (CINF)
Spring, 1999 ACS National Meeting
Anaheim, CA (March 21-25)

SUNDAY MORNING

Convention Center A6

Data Mining Chemical Information Databases 1: Structure and Structure/Text Focus
W. Fisanick, Organizer, Presiding
 1 EXTRACTION OF STRUCTURE-ACTIVITY RELATIONSHIPS FOR BIODEGRADABILITY AND MUTAGENICITY OF NONCONGENERIC COMPOUNDS USING STRUCTURAL REGRESSION TREES
C. Helma, E. Gottmann, B. Pfahringer and S. Kramer Abstract
 2 TECHNIQUES AND STRATEGIES IN 3D DATABASE MINING
Osman F. Güner, Rémy Hoffmann, Hong Li Abstract
 3 VISUALISAR: A TOOL FOR VISUALIZING TOPOLOGICAL COMMONALITIES IN CHEMICAL DATASETS.
David J. Wild, C. John Blankley Abstract
 4 APPLICATIONS OF VISUALISAR TO STRUCTURE-ACTIVITY TREND ANALYSIS.
C. John Blankley David J. Wild Abstract
 5 A KNOWLEDGE BASE FOR MINING OF ENDOCRINE DISRUPTOR DATA.
R. Perkins, J. Anson, W. Tong, W. Branham, R. Blair, B. Hass, H. Fang, L. Shi, Y. Chen, J. Meehan, R. Nossaman, W. Welsh, D. Sheehan Abstract
 6 UNSUPERVISED LEARNING IN REACTION DATABASES.
Johann Gasteiger, Oliver Sacher Abstract

 

SUNDAY AFTERNOON

Convention Center A6

Data Mining Chemical Information Databases 2: Text Focus
W. Fisanick, Organizer, Presiding
 7 PHARMACOLOGICAL AGENT DATA MINING IN CAS DATABASES
W. Fisanick, Qiong Yuan Abstract
 8 DISCOVERY OF CHEMICAL RELATIONSHIPS IN PATENTS-A COMBINATION OF NATURAL SEARCHING, WITH CLUSTERING AND VISUALIZATIONS.
W.C.Hauser, L. Martin, F. Passero and L. Schilling Abstract
 9 TEXT MINING OF CHEMICAL AND PATENT LITERATURE.
M. Hehenberger, P. Coupet, M. Stensmo and C. Huot Abstract
 10 COMPUTER-ASSISTED SEARCH FOR NOVEL IMPLICIT CONNECTIONS IN TEXT DATABASES.
Don R. Swanson Abstract
 11 QUANTITATIVE COMPETITIVE INTELLIGENCE.
Norman J. Santora Abstract
 12 CONVERTING DATA TO KNOWLEDGE: EMPOWERING THE SCIENTIST.
N. Jones Abstract

 

SUNDAY AFTERNOON

Convention Center A2/3

Information at the Cutting Edge in Catalysis, Petroleum and Polymer Chemistry
S. Kaback, Organizer, Presiding
 13 CURRENT AWARENESS IN SINGLE-SITE POLYMERIZATION CATALYSIS.
Gregory G. Hlatky Abstract
 14 METALLOCENE CATALYSTS AND POLYOLEFINS: THE RECORD IN JAPANESE PATENTS.
A.K.Engel Abstract
 15 GOOD IP TOOLS INCREASE THE IMPACT AND FUN OF BEING IN R&D.
Paul B. Germeraad Abstract
 16 DERWENT'S ENHANCED KEYWORD INDEXING.
Donald Walter and Paul Sayer Abstract
 17 APIPAT AND APILIT, THE (FORMER) AMERICAN PETROLEUM INSTITUTE TECHNICAL DATABASES: CURRENT STATUS, STRONG POINTS.
Nancy Lambert Abstract
 12 MEETING THE CHALLENGE OF CATALYSTS FROM AN INDEXING AND SEARCHING PERSPECTIVE.
William B. Catus III and Linda S. Toler Abstract
 19 THE ROLE OF PATENT ANALYSIS IN CHARACTERIZING "MATURE" INDUSTRIES.
J.P. Wineburg Abstract

 

MONDAY MORNING

Convention Center A6

Digital Libraries
G. Baysinger, Organizer, Presiding
 

20

DIGITAL LIBRARIES AND SCHOLARLY COMMUNICATION: AN OVERVIEW.
Donald J. Waters Abstract
 

21

BUILDING A DIGITAL LIBRARY IN THE SCIENCES.
Susan Starr Abstract
  22 LIBRARY WITHOUT WALLS PROJECT - THE FIRST 3 GENERATIONS.
Frances L. Knudson, Richard E. Luce, Doris K. Ford Abstract
  23 LINKING TO FULL-TEXT: THE ISI EXPERIENCE.
Chris Leonard Abstract
 

24

INNOVATIVE INFORMATION RESOURCES ON THE INTRANET.
Silvia E. Lee Abstract
  25 UC IRVINE SCIENCE LIBRARY CHEMISTRY RESOURCE LOCATOR.
April Love, John Sisson Abstract

 

MONDAY AFTERNOON

Convention Center A6

Economics of Chemical Information
Organized by: A. B. Twiss-Brooks, G. Baysinger
Presiding: A. B. Twiss-Brooks
 

26

ACADEMIC CHEMISTRY SERIAL TRENDS: CORE COLLECTIONS, CONTENT, AND COST.
T.E. Chrzastowski, A.B. Twiss-Brooks Abstract
 

27

THE ECONOMICS OF JOURNAL PUBLISHING: A LEARNED SOCIETY VIEWPOINT.
Robert J. Parker Abstract
  28 THE ECONOMICS OF SCIENTIFIC PUBLISHING.
J. Ochs, J. Spence Abstract
  29 ELECTRONIC JOURNALS AND JOURNAL-BASED SERVICES: NEW PRODUCTS, NEW PRICING MODELS, BETTER VALUE.
Patrick Jackson Peter T. Shepherd Abstract
 

30

THE ECONOMICS OF ELECTRONIC JOURNALS - THE SERIALS VENDOR'S PERSPECTIVE.
Christine M. Stamison Katherine G. Porter Abstract

 

MONDAY EVENING

Convention Center Halls A/B/C

Sci-Mix
  31 CHEMSPACE VERSUS BIOLOGICAL ACTIVITY.
J. Wang, S. K. White Abstract
  32 MANAGING SCIFINDER SCHOLAR.
Ann. D. Bolek Abstract
  33 NMR PREDICTION SOFTWARE AND TUBELESS NMR - AN ANALYTICAL TOOL FOR SCREENING OF COMBINATORIAL LIBRARIES
Antony Williams Dmitry Mityshev, Vladimir Shilay, Sergey Bakulin Abstract
  34 APPLICATIONS OF PHYSICAL PROPERTY PREDICTION SOFTWARE TO THE SCREENING OF COMBINATORIAL LIBRARIES (LOGP, PKA, LOGD AND ASSOCIATED PROPERTIES)
Ed Kolovanov, Antony Williams Abstract
  35 INEXPENSIVE STRUCTURE SEARCHING - EXPANDING CHEMICAL NAMES IN THE Z-FILES.
Dana Roth Abstract
  36 MIXED TEXT AND STRUCTURE SEARCHING OF CHEMICAL DATABASES.
Jack Delany John Bradshaw, Martyn Ford, Mike Lipkin, Fergus Lippi, David Salt, and Roger Sayle Abstract
  37 AN IMPROVED QSAR STUDY OF TO XICITY OF SATURATED ALCOHOLS.
G. P. Romanelli, L. F. R. Cafferata. E. A. Castro Abstract

 

TUESDAY MORNING

Convention Center A6

Alternative Careers in Chemistry
Organized by: S. Carino
  38 CHEMICAL INFORMATION SYSTEMS - A DREAM COME TRUE.
Susan E. Cariño Abstract
  39 THE LONG ROAD FROM CHEMISTRY, TO MICROBIOLOGY, TO INFORMATION SCIENCE.
Svetla Baykoucheva Abstract
  40 A THEORETICAL CHEMIST IN INDUSTRY: A PERSONAL VIEW.
Lawrence DeBolt Abstract
  41 CHEMINFORMATICS - A CAREER FOR THE FUTURE.
Jonathan Hebert Abstract
  42 TECHNOLOGY TRANSFER: THERE'S A CHEMIST IN HERE SOMEWHERE.
Ronald S. Cariño Abstract

 

TUESDAY AFTERNOON

Convention Center A6

Techniques in Pharmacophore Development
O. Güner, Organizer, Presiding
  43 WHAT MAKES A GOOD PHARMACOPHORE?
Edmond Abrahamian, S. Ling Chan, Robert D. Clark, Trevor W. Heritage Abstract
  44 AUTOMATIC PHARMACOPHORE GENERATION USING CATALYST.
Jon Sutter, Osman Güner, Rémy Hoffmann, Hong Li, Marvin Waldman Abstract
  45 EVALUATION OF AUTOMATED METHODS FOR PHARMACOPHORE MODEL GENERATION.
Berith Bjørnholm, Klaus Gundertofte Morten Langgård, H. Lundbeck Abstract
  46 SUBSTRATE MAPPING THROUGH A MULTIPLE COPY SIMULTANEOUS SEARCH : A NEW METHODOLOGY APPLIED TO PEPTIDE DEFORMYLASE.
Luc Patiny Abstract
  47 EXPLOITING PHARMACOPHORES USING ORACLE.
Keith Davies Abstract

 

TUESDAY AFTERNOON

Convention Center Halls A/B/C

Chemical Information Sources on the WWW
A. H. Berks, Organizer, Presiding
  48 ONLINE INFORMATION SERVICES FOR THE PHYSICAL SCIENCES.WITHDRAWN
S. Calcari, S. Nannapaneni, and L. X. Payn Abstract
  49 ACD/ILAB: CHEMICAL PROPERTY PREDICTIONS OVER THE INTERNET USING JAVA-ENABLED BROWSERS OR WINDOWS CLIENT SOFTWARE.
Valeri Kulkov Antony Williams Abstract
  50 NAME/STRUCTURE: AUTOMATED STRUCTURE GENERATION FROM CHEMICAL NAMES.
J.S. Brecher Abstract
  51 NAVIGATING CHEMISTRY ONLINE WITH CHEMCENTER.
Louise Voress, Sarah Blendermann, John P. Fallon, David Koran, Beth Weston Abstract
  52 SERVING SCIENTIFIC INFORMATION TO HETEROGENEOUS COMMUNITIES.
Louis J. Culot Abstract
  53 INTEGRATED ACCESS TO WEB-BASED CHEMISTRY RESOURCES IN A CORPORATE ENVIRONMENT.
Steve Boyle Abstract
  54 THE SCIENTIFIC AND TECHNICAL INFORMATION NETWORK (STN) USES WEB TECHNOLOGY TO PROVIDE UNIQUE ACCESS TO TRADITIONAL ONLINE INFORMATION.
Chris McCue, Leni Helmes, William Bartelt Abstract

 

WEDNESDAY AM / PM

Convention Center A6

Techniques in Pharmacophore Development
O. Güner, Organizer, Presiding
  55 FIELD-BASED SIMILARITY FORCING: A CONFORMATIONALLY-FLEXIBLE APPROACH TO PHARMACOPHORE PERCEPTION.
James R. Blinn Gerald M. Maggiora, and Douglas C. Rohrer Abstract
  56 EXTRACTION OF THE MAXIMUM 3D COMMON SUBSTRUCTURE FROM A SET OF LIGANDS.
Johann Gasteiger, Sandra Handschuh, Markus Wagener Abstract
  57 VECTOR AND TENSOR PHARMACOPHORES FROM QUANTUM MECHANICAL CALCULATIONS
Tim Clark, Matthias Hennemann, Bodo Martin Abstract
  58 THE CONCEPT OF PHARMACOPHORE AND ANTI-PHARMACOPHORE SHIELDING IN DRUG DESIGN AND STRUCTURE-PROPERTY RELATIONSHIPS.
Isaac B. Bersuker, Suleyman Bahceci, James E. Boggs, Robert S. Pearlman Abstract
  59 ADVANCED PHARMACOPHORE KEYS.
Stephen J. Cato Abstract
  60 GENEFOLD: PROTEIN SEQUENCE TO STRUCTURE TO RECEPTOR PHARMACOPHORE.
Akbar Nayeem Abstract
  61 NOVEL STRUCTURE BASED APPROACHES TO PHARMACOPHORE MODEL GENERATION AND LIBRARY FOCUSING.
C. M. Venkatachalam , Paul Kirchhoff, Jeff Jiang, Marvin Waldman Abstract
  62 PHARMACOPHORES INCLUDING MULTIPLE EXCLUDED VOLUMES DERIVED FROM X-RAY CRYSTALLOGRAPHIC TARGET STRUCTURES TO BE USED IN 3D-DATABASE SEARCHING.
M. Gillner and P. Greenidge Abstract
  63 DOCKING - DERIVED PHARMACOPHORES.
Renate Griffith, J. B. Bremner, B. Coban Abstract
  64 A DYNAMIC PHARMACOPHORE MODEL FOR HIV-1 INTEGRASE.
Heather A. Carlson, Kevin M. Masukawa, Roberto D. Lins, James M. Briggs, William L. Jorgensen, and J. Andrew McCammon Abstract
  65 PHARMACOPHORE DEFINITION OF RETINOID-X-RECEPTOR MODULATORS.
S.K. White Abstract

 

THURSDAY AM / PM

Convention Center A6

Modelling and Analysis through the Internet
O. Güner, Organizer, Presiding
  66 INTERNET-BASED MODELLING AND COMPUTATIONAL CHEMISTRY TOOLS.
Henry S Rzepa Abstract
  67 DISSERTATIONS FROM CHEMISTRY ON THE INTERNET.
Johann Gasteiger, Wolf-Dietrich Ihlenfeldt, Robert Hoellering Abstract
  68 A STRUCTURE BASED DRUG DESIGN DEGREE COURSE DELIVERED ON THE INTERNET
Catherine Burt, Murray-Rust Peter,Brailsford Tim, Edge Colin, Richardson Christine, Overington John Abstract
  69 SHARING CHEMICAL INFORMATION OVER THE INTERNET.
Luc Patiny Abstract
  70 MODELING AND VISUALIZATION ON THE WEB.
Mathew Hahn Abstract
  71 WEBTABLES: COMPUTING MOLECULAR PROPERTIES ON THE WEB.
TJ O'Donnell, John Blankley, Christine Humblet Abstract
  72 CHEMMART: ONE-STOP WEB SHOPPING OF STRUCTURAL DATABASES.
TJ O'Donnell, Tom Doman, G. D. Searle Abstract
  73 WEB-BASED INTEGRATION OF COMPUTATIONAL EXPERIMENTS WITH BIOLOGICAL AND CHEMICAL INFORMATION.
Ajay Shah, David Huhta, Hong Li Abstract
  74 Extending Chimera for collaborative molecular visualization.
T.E. Ferrin, C. Huang, T.E. Klein Abstract
  75 Does the web impact computer-assisted drug design?
S. Krystek, W. Langton Abstract

 

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