#213 Technical Program

ACS Chemical Information Division (CINF)
Spring, 1997 ACS National Meeting
San Francisco (April 13 - 17)


Merging of Solid-Phase Organic Synthesis and Molecular Diversity for the Generation of Combinatorial Libraries(see ORGN Tues. AM Section B)
Merging of Solid-Phase Organic Synthesis and Molecular Diversity for the Generation of Combinatorial Libraries (see ORGN Wed. AM Section A)



Welcome Reception Sun. 6:00 PM (Sponsored by Questel Orbit)
Divisional Luncheon Tues. 12 noon


CINF Symposia

G. Grethe, Program Chair
C. E. Gragg, Program Committee Chair
C. A. Duane, Chair


Section A
Moscone Convention Center


Clustering and Similarity Searching Techniques for Studying Molecular Diversity (Part 1) Cosponsored with Division of Computers In Chemistry
W.A. Warr, Presiding
W.A. Warr, S. D. Kahn, W. Fisanick G. Grethe, Organizers
8:25   Introductory Remarks.
8:30 1 Rapid diversity analysis in combinatorial libraries using Markush structure techniques
J. M. Barnard , M. Downs, P. Willett, S. M. Tyrrell, D. B. Turner. Abstract
9:00 2 A comparison of dissimilarity methodologies in constructing representative compound libraries.
S. Lajiness. Abstract
9:30 3 The well tailored library: Beyond mere diversity
E. J. Martin, R. E. Critchlow. Abstract
10:00 4 The dimensions of chemical similarity space.
R. W. Spencer. Abstract
10:30 5 Validating metrics and methods for selecting diverse chemical subsets.
R. D. Clark, R. D. Cramer, J. T. Swanson. Abstract
11:00 6 A rigorous evaluation of the neighborhood properties of diversity metrics.
J. B. Kinney, C. J. Eyermann. Abstract
11:30 7 Modal fingerprints and topological diversity.
C. J. Blankley. Abstract
Pharmacophore Identification,
Co-Sponsored by COMP



Section A
Moscone Convention Center


Clustering and Similarity Searching Techniques for Studying Molecular Diversity (Part 2) Cosponsored with Division of Computers In Chemistry
W.A. Warr, Presiding
W.A. Warr, S. D. Kahn, W. Fisanick G. Grethe, Organizers
2:00 8 Designing combinatorial libraries using automated docking methods
Antony M. Bures Abstract
2:30 9 2D versus 3D similarity: Use of molecular shape-based 3D searching techniques for identifying novel compounds.
O. F. Guner, M. Hahn, H. Li, M. Hassan Abstract
3:00 10 Designing pharmacophorically diverse libraries.
S. D. Pickett Abstract
3:30 11 Diversity selection of reagents for combinatorial chemistry by a 3D docking approach.
H. Briem Abstract
4:00 12 Asymmetric similarity and molecular diversity.
G. M. Maggiora, T. R. Hagadone, M. S. Lajiness, J. Mestres Abstract
4:30 13 Fast ligand docking into receptor cavities.
Nayeem, J. Leonard, T. Hurst Abstract



Section A
Moscone Convention Center


Clustering and Similarity Searching Techniques for Studying Molecular Diversity (Part 3) Cosponsored with Division of Computers in Chemistry
W. A. Warr, W. Fisanick, S. D. Kahn, G. Grethe, Organizers
W. A. Warr, Presiding


Reduced dimensional representations of molecules and molecular similarity.
W. G. Richards, D. D. Robinson Abstract
9:35 15 Simulated Annealing Guided Evaluation (SAGE) of diversity: A novel computational tool for diverse chemical library design and database mining.
A. Tropsha, W. Zheng, S. J. Cho, C. L. Waller Abstract
10:00 16 Stochastic algorithms for exploring molecular diversity.
D. K. Agrafiotis, E. P. Jaeger Abstract


The use of subtemplates and supertemplates in drug discovery.
C. J. Eyermann, J. M. Geremia Abstract
11:00 18 Diversity measures and their integration with company databases.
C. Edge, D. G. Jones, S. H. Calvert Abstract
11:30 19 HQSAR - A highly predictive QSAR technique based on molecular holograms.
T. Hurst, T. Heritage Abstract



Section A
Moscone Convention Center


Information Sources for HIV/AIDS Research
R. Bates, Organizer, Presiding
1:10   Introductory Remarks.
1:15 20 The untidy collection of information by a journalist .
R. M. Baum Abstract
1:45 21 HIV/AIDS information: Meeting diverse needs in a university scientific research library.
M. D. O'Rourke Abstract
2:15 22 Trends in patent information on HIV/AIDS.
A. H. Berks Abstract
2:45 23 Computerized HIV and OI's information database systems.
M. E. Nasr Abstract
3:15 24 HIV chemical information: Therapeutic agents, targets, and active sites.
C. E. Gragg Abstract
3:45 25 AIDS information: An FDA perspective.
N. R. Schmuff Abstract
4:15   Intermission.
4:30   Open Meeting: Joint Board/Council Meeting on Chemical Abstracts.



Section A
Moscone Convention Center


G. Grethe, Organizer
C.E. Gragg, Presiding
8:00 - 10:30
  26 Making available chemicals available.
P. J. McHale. R. Franke, G. Marquart, R. Coad, B. Host Abstract
  27 CHEMCATS: Commercially available chemicals from CAS.
R. J. Schenck Abstract
  28 Competitive intelligence value of patents vs. other literature sources for drug compounds.
H. Berks Abstract



Section A
Moscone Convention Center


Pesticide Information Resources - Governmental Cosponsored with Division of Agrochemicals
P. A. Thomson, J. J. Jenkins, Organizers
P. A. Thomson, Presiding
8:45   Introductory Remarks.
9:00 29 Online pesticide resources at the toxicology and environmental health information program.
G. F. Hazard, V. W. Hudson Abstract
9:30 30 National pesticide telecommunications network (NPTN).
T. L. Miller , J. J. Jenkins, S. L. Wagner Abstract
10:00 31 USDA pesticide use information.
V. B. Johnson Abstract
10:30 32 The exposure models library: A selection of fate, transport, and ecological models for exposure assessments.
P. L. Zubkoff ,L. A. Burns, R. Walentowicz Abstract
11:00 33 Estimating fate and effects with the aquatic ecosystems model, AQUATOX.
R. A. Park, J. S. Clough, M. C. Wellman, D. A. Mauriello Abstract
11:30   Open meeting: ACS Joint Board/ Committee on Copyrights



Section B
Moscone Convention Center


Poster Session: Academic Chemistry Libraries - Services, Collections, and Instruction
G. Baysinger, Organizer, Presiding
9:00 -12:00
  34 The Clearinghouse for Chemical Information Instructional Materials (CCIIM).
G. Wiggins Abstract
  35 Designing a Web page for frequently asked reference questions.
A. D. Bolek Abstract
  36 Searching databases to support collection development work: Tips and techniques.
G. Baysinger Abstract
  37 Integration of active learning in the chemical information classroom.
N.J. Butkovich Abstract
  38 The chemical information instructor.
A. N. Somerville Abstract
  39 Redefining information access: Toward a new topology of scientific and technical information.
D. A. D. Bedford, J. Kwan, W. P. Weber, C. Bedford Abstract
  40 An American chemistry librarian becomes an Eastender.
C. Carr Abstract
  41 From 300 baud to STN Easy: Familiarizing chemistry students with on-line literature searching from 1980 to 1996 at a Canadian undergraduate university.
B. M. Lynch Abstract
  42 Academic libraries in transition.
S. Redalje Abstract
  43 Crossfire comes to Duke.
K. Porter Abstract
  44 Making do: Creating documentation with common tools.
A. Twiss-Brooks Abstract



Section A
Moscone Convention Center


Pesticide Information Resources - Academic Cosponsored with Division of Agrochemicals
P. A. Thomson, J. J. Jenkins, Organizers
D. Saari, Presiding


EXTOXNET: An internet pesticide information resource for non-specialists.
A. Kamrin, A. Craigmill, T. L. Miller, J. J. Jenkins, D. Rutz Abstract
2:30 46 Team building on the Web: An overview of coupling cost-benefit and environmental risk assessment models.
F. R. Hall Abstract
3:00 47 Flow of information in and out of a university pesticide information center.
S. D. Merrigan, P. B. Baker Abstract
3:30 48 The National Pesticide Information Retrieval System.
V. J. Cassens, E. M. Luke, P. J. Hoover Abstract
4:00 49 Using data from the National Pesticide Information Retrieval System (NPIRS) to assist in pesticide research.
S. E. Branchick, C. A. Duane, V. J. Cassens Abstract



Section A
Moscone Convention Center


Management of Spectroscopic Information
G. Grethe, Organizer, Presiding
8:25   Introductory Remarks.
8:30 50 A comprehensive software system for managing NMR data.
V. L. Shilay, D. F. Mitushev, A. A. Petrauskas Abstract
9:00 51 Spectrum prediction in C-13 NMR spectroscopy: The importance of stereochemical information.
W. Robien Abstract
9:30 52 A 3D approach to structure-infrared spectra simulation and analysis.
J. Gasteiger, P. Selzer, L. Steinhauer, V. Steinhauer Abstract
10:00 53 Mass spectra interpretation by chemometric methods to support systematic structure elucidation.
K. Varmuza Abstract
10:30 54 Analytical information requirements in combinatorial chemistry.
W. L. Fitch Abstract
11:00 55 Combinatorial chemistry - A new challenge for the spectroscopic laboratory.
R. Neudert Abstract



Moscone Convention Center


General Papers
C. E. Gragg, Presiding
11:30 56 Achieving database quality - With special emphasis on the delivery of chemical information.
D. M. Blakeslee, J. R. Rumble Abstract
11:50 57 Data mining for lead identification and explosion.
S. Ash, S. Gothe Abstract
12:10 58 Combinatorial chemistry - its structure, relationships, performance and outlook.
W. G. Wilcove Abstract
Pesticide Information Resources - State, Regional, and International,
Cosponsored with Division of Agrochemicals



Section A
Moscone Convention Center


Information Needs for Planning and Synthesis of Combinatorial Libraries
G. Grethe, S. D. Kahn, W. A. Warr, W. Fisanick, Organizers
G. Grethe, Presiding
1:25   Introductory Remarks.
1:30 59 Combinatorial synthetic design.
P. A. Bartlett, M. A. Marx, A-L. Grillot, S. J. Gillett, M. R. Spaller, E. D. Turtle Abstract
2:00 60 Information requirements for planning a compound library.
G. Grethe, M. Bronzetti Abstract
2:30 61 Mining a reaction database to support combinatorial synthesis.
G. J. Myatt, P. E. Blower, M. Petras Abstract
3:00 62 Information management for automated parallel synthesis.
D. G. Nickell, S. H. DeWitt, E. M. Hogan Abstract
3:30 63 Data management for combinatorial technologies at Selectide/HMR Inc.
R. F. D. Stansfield, J. D. Heddles, C. V. Summers, K. F. Wertman Abstract
4:00 64 Reaction-centered informatics for combinatorial chemistry.
D. Chapman Abstract
4:30 65 Searching for patents in Derwent's World Patents Index on combinatorial chemistry processes and products.
D. W. Walter Abstract



Section A
Moscone Convention Center


Database Mining and Data Visualization
G. Grethe, S. D. Kahn, W. A. Warr, W. Fisanick, Organizers
S. D. Kahn, Presiding
8:55   Introductory Remarks.
9:00 66 Experience with ChemSpace (TM): Finding one compound among a billion.
R. D. Cramer, D. E. Patterson, R. C. Glen, A. M. Ferguson, M. Lawless, P. Hecht Abstract
9:30 67 New leads by selective screening of compounds from large databases.
A. Gobbi, D. Poppinger, B. Rohde Abstract
10:00 68 SCAM: Statistical Classification of Activities of Molecules using recursive partitioning.
A. Rusinko, M. W. Farmen, C. G. Lambert, S. S. Young Abstract
10:30 69 Data mining using probabilistic structure analysis.
J. A. Morrell Abstract
11:00 70 Experimental techniques for the datamining of CAS data for substance-use relationships.
W. Fisanick, T. E. Bangert Abstract
11:30 71 MineSet: An interactive data analysis and exploration toolset.
M. Schkolnick Abstract