#220 - Technical Sessions

ACS National Meeting
August 20-24, 2000
Washington, DC

A.H. Berks, Program Chair

All sessions to be held at the Grand Hyatt

SUNDAY MORNING

Section A

Virtual High-Throughput Screening Receptor-based approaches - I
O. F. Güner, Organizer; M. Waldman, Presiding
8:25   Introductory Remarks
8:30 1 Progress toward a protein-ligand scoring function for fast docking.
Marvin Waldman, Paul Kirchoff, Jeff Jiang, and C.M. Venkatachalam - Abstract
9:00 2 Computational geometry analysis of protein-ligand complexes.
Alexander Tropsha, and Jun Feng - Abstract
9:30 3 Putting the horse before the cart: Analysis and optimization of structure-based virtual screening protocols.
Andrew C. Good, Daniel L. Cheney, William E. Harte, Yi Li, Stanley R. Krystek, Donna A. Bassolino, John S. Tokarski, Terry R. Stouch, Yaxiong Sun, Malcolm E Davis, Deborah Loughney, Jonathan S. Mason, and Doree F. Sitkoff - Abstract
10:00 4 Effect of protein model accuracy on virtual high-throughput screening experiments.
Mariusz Milik, Lisa Yan, Krzysztof Olszewski, Azat Badretdinov, and Sándor Szalma - Abstract
10:30 5 Structure based design of inhibitors for matriptase.
Istvan J. Enyedy, Sheau-Ling Lee, Chen-Yong Lin, Robert B. Dickson, and Shaomeng Wang - Abstract
11:00 6 Virtual high throughput screening: Coarse-grain parallelization applied to ligand-receptor docking of large datasets.
Joe Leonard, and Malcolm Cline - Abstract

SUNDAY MORNING

Section B

Copyright In the Digital Environment: Current Issues and Future Changes
B. Lawlor, Organizer; D. Lide, Presiding -- Cosponsored with Division of Chemistry and the Law
8:55   Introductory Remarks
9:00 7 Introduction to copyright law for the chemical information professional.
Peter A. Cicala - Abstract
9:30 8 Database protection in the United States and abroad.
Dan Duncan - Abstract
10:00 9 Tap dancing on the quick sand: Cautionary copyright tales from academe
F. Bartow Culp - Abstract
10:30 10 Why Copyright still matters in the Web Millennium.
Robert D. Bovenschulte and Robert J. Massie - Abstract
11:00 11 Recent developments in Copyright Law regarding the use of electronic information
Rachel Goslins - Abstract
11:30 12 Extenuating circumstances: Intellectual Property and the politics of information.
Dick Kaser - Abstract

SUNDAY AFTERNOON

Section A
Grand Hyatt -- Franklin Square

Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry
Supported by ACS Corporation Associates Grant for Industrial Programming

Virtual High-Throughput Screening Receptor-based approaches - II
O. F. Güner, Organizer, Presiding
1:25

 

Introductory Remarks
1:30

13

Investigation of in silico vs. in vitro high throughput screening for hit identification
Lewis Whitehead - Abstract
2:00

14

Fast, novel method of docking ligands to protein active sites
Dale E. Johnson, and Grushenka H. I. Wolfgang - Abstract
2:30 15 Rapid combinatorial docking of chemical libraries.
D. R. Lowis, S. Burkett, M. Snow, and J. Bikker - Abstract
3:00 16 Receptor-based virtual screening of very large chemical datasets.
Carol A. Baxter, Jin Li, Christopher W. Murray, Tim D. J. Perkins, Richard A. Sykes, and Bohdan Waszkowycz - Abstract
3:30

17

Design of combinatorial libraries for the rapid lead optimization of glucagon antagonists.
Shenghua Shi, Atsuo Kuki, Anthony Lai Ling, Anthony Ling, Michael Plewe, and Javier Gonzalez - Abstract

SUNDAY AFTERNOON

Section B
Grand Hyatt -- Constitution Ballroom A

Use of Toxicological Information in Drug Design
R. Snyder, Organizer, Presiding
1:00 18 Keynote Address: Application of toxicology databases in drug development
Joseph F. Contrera, and Edwin J. Matthews - Abstract
1:30 19 Computational toxicology and virtual development in drug design.
Dale E. Johnson, and Grushenka H. I. Wolfgang - Abstract
2:00 20 Paradigm shift from traditional to virtual.
Stephen K. Durham - Abstract
2:30 21 Application of computational toxicology (ComTox) and multicase (MCASE) software to the FDA Mission
Edwin J. Matthews, and Joseph F. Contrera - Abstract
3:00 22 Data mining of toxic chemicals and database-based toxicity prediction
Jiansuo Wang, and Luhua Lai - Abstract
3:30 23 In silico toxicology screening of estrogenic compounds as potential therapeutic agents
William J. Welsh - Abstract

MONDAY MORNING

Section A
Grand Hyatt -- Constitutions Ballroom A

Through (Clients) Thick and Thin: Challenges in Implementing Chemical Information
A. Twiss-Brooks, Organizer
8:25   Introductory Remarks
8:30 24 Working effectively in a global organization: Using technology to support customers.
Joanne L. Witiak, and Thomas H. Pierce - Abstract
9:00 25 Marketing client databases: Opportunities for networking and instruction.
Leah R. Solla - Abstract
9:30 26 Finding chemical information in the Pfizer research environment: SciFinder
Pamela J. Scott - Abstract
10:00 27 Catalyzing access to chemical information.
George S. Porter, and Daniel Taylor - Abstract
10:30 28 Developing the management of SciFinder within a global organization.
Judith L. Johnson Philipsen, Martine Hanno, Jean-Gael Rouchon, Bernard Viratelle, Janet Liggett, Pam Kubiak, and William T. Turner - Abstract
11:00 29 Dehorning the client/server dilemma
F. Bartow Culp, and Song Yu - Abstract
11:30 Discussion

MONDAY MORNING

Section B
Grand Hyatt -- Lafayette Park

Careers in Chemical Information
B. Slutsky, Organizer
8:55   Introductory Remarks
9:00 30 Academic choice.
Patricia E. O'Neill - Abstract
9:30 31 Horizontal thinkers wanted: Chemical information science from the industrial perspective.
Steve Boyle - Abstract
10:00 32 Chemical informatics careers at NIST: Reliable data for chemistry
John Rumble Jr. - Abstract
10:30 33 Non-traditional careers in chemistry at the American Chemical Society.
Lorrin R. Garson - Abstract
11:00 34 Career opportunities at CAS
Karen C. Toplek, D. Jeanne Jones, and Deborah Near - Abstract

MONDAY AFTERNOON

Section A
Grand Hyatt -- Constitution Ballroom A

Through (Clients) Thick and Thin: Challenges in Implementing Chemical Information
A. B. Twiss-Brooks, Organizer
1:00   Introductory Remarks
1:05 35 Developing and implementing a formulations and chemistry decision support system.
Michael J. Doyle - Abstract
11:00 36 Garbage in - results out: Name normalization in ChemFinder.com searching
Louis J. Culot Jr., and Ni Yan - Abstract
2:05 37 Merging disparate chemical information sources.
Louis J. Culot Jr., and Irwin Schreiman - Abstract
2:35 38 ACS Library and Information Center: Evolving from a collection to a service
Svetla P. Baykoucheva - Abstract
3:05 39 Chemistry 2000: The first 2000 days
Jonathan M. Goodman - Abstract
3:35 Discussion
4:05 CINF Business Meeting
4:20 Intermission
4:30 Open Meeting. Society Committees on Publications and Chemical Abstracts Service

MONDAY AFTERNOON

Section B
Grand Hyatt -- Lafayette Park

Careers in Chemical Information
B. Slutsky, Organizer
1:25 40 Careers in patents
Barbara Burg - Abstract
1:55 41 Making the transition from special to academic librarianship.
Philip Barnett - Abstract
2:25 42 Unstructured career in chemical information.
Charles W. McFarland - Abstract
2:55 43 Options for a chemist in the information field.
Abstract
3:25 Panel Discussion.

MONDAY EVENING

Convention Center -- Exhibit Hall D

Sci-Mix Poster Session
A. H. Berks, Organizer
8:00 - 10:00
44 'Leadlessly' leading the way: Wireless Science.
Brian A Vickery - Abstract
45 Construction and application of molecular equivalence number.
Yong-jin Xu, and Mark Johnson - Abstract
46 Undergraduate assignments in Beilstein and Gmelin CrossFire.
Ann D. Bolek - Abstract
47 Wahoo! A corporate portal.
Mary Moulton, Venkata Balabhadra, Deborah Einhorn, Stacy Hortner, and Karen Tatarowicz - Abstract
48 Publishing scientific data for electronic books: Challenges and opportunities
Geraldine Dalton - Abstract

TUESDAY MORNING

Grand Hyatt -- Constitution Ballroom A

Virtual High-Throughput Screening / ADME property-based Screening
Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry
Supported by ACS Corporation Associates Grant for Industrial Programming
O. F. Güner, Organizer, Presiding
8:55   Introductory Remarks
9:00 49 Integrated approach to in silico screening.
Joseph L. Durant Jr., Douglas R. Henry, Maurizio Bronzetti, and David A. Evans - Abstract
9:30 50 Informatics challenges in data management, high-throughput screening and development of predictive models of ADME properties
Peter Gund, Janet Cohen, William J. Egan, Osman F. Güner, and Kirk McMillan - Abstract
10:00 51 Virtual high-throughput screening based on bioactivity datamining of CAS databases
W. Fisanick, G. S. Ethiraj, R. J. Schenck, and Q. Yuan - Abstract
10:30 52 Using molecular structure to assess permeability
Stephen R. Johnson, Fan Lin, HY Cheng, Sunny Hung, Joel Saunders, Weifan Zheng, and George L. Seibel - Abstract
11:00 53 Web-based computational tool for combinatorial library design that simultaneously optimizes multiple properties
Weifan Zheng, Sunny T. Hung, Joel T. Saunders, Stephen R. Johnson, and George L. Seibel - Abstract

TUESDAY MORNING

Grand Hyatt -- Constitution Ballroom B

Skolnik Award Symposium -The Future of Chemical Information
S. Heller and G. W. A. Milne, Organizers
8:50   Introductory Remarks
9:00 54 3-D Pharmacophore fingerprints for virtual screening, library design and profiling
Jonathan S. Mason, Brett R. Beno, Daniel L. Cheney, Sung Jin Cho, and Andrew C. Good - Abstract
9:40 57 Large chemical databases on the Web: Enhanced CACTVS Browser of the open NCI database
Marc C. Nicklaus, Frank Oellien, and Wolf-Dietrich Ihlenfeldt - Abstract
10:20 55 Art of plotting structures and their data
Wolf D. Ihlenfeldt - Abstract
11:00 56 Harness the power of computer in drug discovery and design
Shaomeng Wang - Abstract

TUESDAY AFTERNOON

Grand Hyatt -- Constitution Ballroom A

Skolnik Award Symposium -The Future of Chemical Information
S. Heller and G. W. A. Milne, Organizers
2:00   Introductory Remarks
2:10 58 Chemical publication: A critical evaluation
Steven M. Bachrach - Abstract
2:50 59 NIST Mass Spectral Database through the ages
J. K. Klassen - Abstract
3:30 89 Wireless access to chemical information.
Bryan A Vickery - Abstract
4:10 00 Data -- Banks, bases, and formats, past present and future. The good, the bad, and the ugly.
A. N. Davies - Abstract
10:30 54 Finding Markush structures using IFI fragmentation
Darlene K. Slaughter Harry M. Allcock - Abstract

WEDNESDAY MORNING

Grand Hyatt -- Constitution Ballroom A

Virtual High-Throughput Screening - Novel approaches
Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry
Supported by ACS Corporation Associates Grant for Industrial Programming
O. F. Güner, Organizer
M. Waldman, Presiding
8:55   Introductory Remarks
9:00 60 Widely applicable set of 2½ D descriptors.
Paul LaBute - Abstract
9:30 61 Novel method of building regression tree models for QSAR based on artificial ants.
Sergei Izrailev, and Dimitris K. Agrafiotis - Abstract
10:00 62 High-throughput screening of virtual combinatorial libraries with neural networks
Victor S. Lobanov - Abstract
10:30 63 Molecular docking: A pharmacophoric approach.
Bert E. Thomas IV, Diane Joseph-McCarthy, Michael Belmarsh, Demitri Moustakas, and Juan C. Alvarez - Abstract
11:00 64 Classification of biological binding sites for large scale virtual screening of combinatorial libraries and design of general purpose organic scaffolds
James R. Arnold, Michelle L. Lamb, Scott C-H. Pegg, Keith W. Burdick, Samuel Toba, Thomas A. Robertson, R. Kip Guy, and Irwin D. Kuntz - Abstract

WEDNESDAY AFTERNOON

Section A
Grand Hyatt -- Constitution Ballroom A

Patent Information Sources, Old and New
Cosponsored with Division of Chemistry and the Law
Cosponsored with Patent Information Users Group (PIUG)
E. Simmons, Organizer
1:20   Introductory Remarks
1:30 65 Comparison of Marpat and Merged Markush Service.
Andrew H. Berks - Abstract
2:00 66 Using technical databases with minority patent coverage to enhance retrieval.
Stephen R. Adams - Abstract
2:30 67 PaterraTM instant MT machine translations of Japanese patents
Alan K. Engel - Abstract
3:00 68 New Possibilities for Linking across Patent Documents using XML and XLink.
Josef M. Mattes, and Andreas Barth - Abstract
3:30 69 Impact of patents in the CAS databases.
Kerry G. Stanley, Tommy Ebe, and Jan Williams - Abstract
4:00 70 Chemical patent information from Derwent: But not directly from DWPI.
John D. Myers Sr. - Abstract
9:35 71 Retrieving gene sequence information from patent publications.
Rainer Stuike-Prill, and Anett Petersen - Abstract

WEDNESDAY AFTERNOON

Section B
Grand Hyatt -- Independence Ballroom A


Legal and Regulatory Aspects of Electronic Record and Electronic Notebook Systems Used in Scientific R&D
Cosponsored with Division of Chemistry and the Law
R. Lysakowski, Organizer
1:00 72 Electronic Records and Notebooks Used in R+D - Key Requirements and Initiatives.
Rich Lysakowski - Abstract
1:30 73 Confronting the Rosetta Problem: Long-Term Access to Authentic Electronic Records
Ken Thibodeau - Abstract
2:00 74 Electronic Record-Keeping: The Challenges of Imposing Standards by Regulation.
David Schwarz - Abstract
2:30 75 FIRM on Electronic Records Management.
Carol Brock - Abstract
3:00 76 US Patent and Trademark Office's Initiatives on Electronic Records for Intellectual Property.
Art Purcell - Abstract
3:30 77 Auditing framework to substantiate electronic recordkeeping practices.
George M. Brilis - Abstract
4:00 78 Roundtable Discussion Focused on Legal and Regulatory Questions and Answers.
Rich Lysakowski - Abstract

THURSDAY MORNING

Grand Hyatt -- Constitution Ballroom A

Federal Chemical and Toxicological Information Resources
Cosponsored with Division of Agricultural & Food Chemistry, Division of Chemical Health and Safety, and Division of Environmental Chemistry
R. Brinkhuis, Organizer
8:25   Introductory Remarks
8:30 79 Panel Presentation. The U.S. High Production Volume (HPV) Chemical Voluntary Challenge Program.
Randall Brinkhuis - Abstract
9:30 80 Consumer Labeling Initiative.
J. Alter, A. Breedlove, and M. Dominiak - Abstract
10:00 81 Priority-based Assessment of Food Additives (PAFA): a toxicological database.
Maribeth LaVecchia - Abstract
10:30 82 Chemical and environmental health information at the National Library of Medicine.
G.F. Hazard Jr., V.W. Hudson, and P.M. Liwanag - Abstract
11:00 83 Panel Presentation. Chemical accident risks: balancing the public's right-to-know against misuse of accidental release scenario data.
C. Matthiessen - Abstract

THURSDAY AFTERNOON

Section A
Grand Hyatt -- Constitution Ballroom A

Federal Chemical and Toxicological Information Resources
Cosponsored with Division of Agricultural & Food Chemistry, Division of Chemical Health and Safety, and Division of Environmental Chemistry
R. Brinkhuis, Organizer
1:00 84 DOT's Office of Hazardous Materials Safety website.
J. Albright - Abstract
1:30 85 Importance of spatial accuracy for chemical information management.
G.M. Brilis - Abstract
2:00 86 Beyond pounds: RSEI - a new tool that incorporates toxicity and exposure in screening-level estimates of risk.
Nicolaas W. Bouwes Sr., Richard E. Engler, Steven M. Hassur, Timothy Lehman, Elizabeth J. Fechner-Levy, Brad Firlie, and Susan Keane - Abstract

THURSDAY AFTERNOON

Section B
Grand Hyatt -- Independence Ballroom F-G

General Session Talks
A. H. Berks, Organizer
2:30 87 3D structural database of small molecules from traditional Chinese medicine and its use in drug discovery
Shaomeng Wang, Lei Shao, Sritha Sakamuri, and Zengjian Hu - Abstract
3:00 88 Identification, orientation, and naming of SRUs.
Edward Wilks, and Manxue Wang - Abstract

 

 

Newspaper cms