#218 Technical Program
ACS Chemical Information Division (CINF)
Fall, 1999 ACS National Meeting
New Orleans, LA (August 22-26)
SUNDAY AM / PM
Convention Center 220
| Combinatorial Chemical Information | ||
|---|---|---|
| R. Snyder, Organizer, Presiding | ||
| 8:40 | 1 |
Chemistry first - Accord solutions to non-trivial enumeration problems. Julian Hayward Keith A Harrington Abstract |
| 9:20 | 2 |
Where are the GaPs? A rational approach to monomer selection. Andrew R. Leach Darren V.S. Green, Michael M. Hann, Andrew Good, and Duncan B. Judd Abstract |
| 10:00 | 3 |
Reagent Selector: a decision support approach to reagent library design. Douglas R. Henry Al J. Gushurst, Maurizio Bronzetti, David Pirkle, Richard Coad, Rik Winter, Alex Nguyen, Chris Nguyen, Thomas E. Moock, Ali G. Özkabak, and Jay A. Turner Abstract |
| 10:40 | 4 |
Virtual Optimization of Chemical Libraries using Genetic Algorithm. Alfonso Pozzan Andrew Leach, Aldo Feriani, and Mike Hann Abstract |
| 11:20 | 5 |
Use of Markush Structure Analysis Techniques for Rapid Processing of Large Combinatorial Libraries. John M. Barnard Geoff M. Downs, and Robert D. Brown Abstract |
| 12:00 | Lunch Break | |
| 1:30 | Introductory Remarks | |
| 1:40 | 6 |
Penalty-biased diversity. Design of diverse, drug-like libraries. Moises Hassan Marvin Waldman Abstract |
| 2:20 | 7 |
Lead-Hopping and Library-Hopping by Topomer Shape Similarity Searching of Vast Virtual Libraries. Katherine Andrews-Cramer Richard D. Cramer Abstract |
| 3:00 | 8 |
Creating maximal diversity in a HTS screening library: a statistical approach. Jan T. Pedersen Anne Marie Munk Joergensen, and Peter Faester Nielsen Abstract |
| 3:40 | 9 |
A simple method to simultaneously increase diversity and favorably enrich the content of chemical libraries. Ryan T. Koehler Steve L. Dixon, and Hugo O. Villar Abstract |
| 4:20 | 10 |
Integrated Informatics for Library Design and Analysis. Tim Mitchell Abstract |
MONDAY MORNING
Section B
Convention Center Room 220
| Integration of Primary and Secondary Literature on the WWW | ||
|---|---|---|
| C. Huber, Organizer, Presiding | ||
| 8:25 |
|
Introductory Remarks |
| 8:30 |
11 |
The new chemical information environment. Harry F Boyle Abstract |
| 9:00 |
12 |
Linking between content providers: the ISI experience. Chris Leonard Abstract |
| 9:30 | 13 |
Creating and maintaining dynamic links between database citations and their corresponding fulltext files. Margery Tibbetts Abstract |
| 10:00 | 14 |
LitLink: dynamic linking of the primary and secondary literature. Steven Young Abstract |
| 10:30 |
15 |
Integrating primary and secondary literature - patents versus journals. Breda F. Corish Abstract |
| 11:00 | 16 |
Authors' e-mail address and URL be added to Chemical Abstracts. S-K. Lin Abstract |
MONDAY MORNING
Section A
Convention Center Room 217
| Combinatorial Chemical Information | ||
|---|---|---|
|
R. Snyder, Organizer T. Wright, Presiding |
||
| 8:30 |
|
Introductory Remarks |
| 8:40 | 17 |
Novel methods for assessing and comparing the diversities of chemical libraries. Robert S. Pearlman Xiao C. Wang, Ying Su, and Michael Green Abstract |
| 9:20 | 18 |
Combinatorial library design and diversity analysis. Xiao Chuan Wang Ying Su, and Mike Green Abstract |
| 10:00 | 19 |
Integrated structural, synthetic, and analytical combichem informatics. David Chapman Abstract |
| 10:40 | 20 |
SLIMS - A web-based solution for sample, structure and spectral management. Antony John Williams Val Kulkov, and Alexey Karezin Abstract |
| 11:20 | 21 | Combinatorial Chemistry: integration with the research environment. Maurizio Bronzetti Abstract |
MONDAY AFTERNOON
Section A
Convention Center Room 220
| Alternative Careers in Chemistry | ||
|---|---|---|
| A. Twiss-Brooks, Organizer, Presiding | ||
| 1:00 | Introductory Remarks | |
| 1:05 | 22 |
Employment and marketability: ACS Career Services and you. Jean A. Parr Abstract |
| 1:35 | 23 |
Strategic partnering for knowledge management. Suzanne P. Cristina Abstract |
| 2:05 | 24 |
The study of applied organic chemistry in graduate school and at a remote university. Forrest S. Schultz Abstract |
| 2:35 | 25 |
Managing dynamic chemical information environments in industry. Keith P. Schreiber Abstract |
| 3:05 | 26 |
Look! Up in the sky! It's a chemist! It's a librarian! It's both! F. Bartow Culp Abstract |
| 3:35 | 27 |
From laboratory to law office: a career as a patent attorney. Anita Varmas Abstract |
| 4:05 | Division Business Meeting | |
| 4:20 | Intermission | |
| 4:30 | Open Meeting: Committees on Committees on Publications and on Chemical Abstracts Service | |
MONDAY AFTERNOON
Section B
Convention Center Room 217
| Combinatorial Chemical Information | ||
|---|---|---|
|
R. Snyder, Organizer R. Delmendo, Presiding |
||
| 1:30 | Introductory Remarks | |
| 1:40 | 28 |
Automated laboratories for high-density microplate screening: Merging novel and traditional technologies. Franz E. Leichtfried Abstract |
| 2:20 | 29 |
Application of Version Spaces to the Analysis of High-Volume Structure-Activity Relationships. George S. Cowan, Jr. C. John Blankley Abstract |
| 3:00 | 30 |
High throughput screening software tools for analytical spectroscopy. Antony John Williams Abstract |
| 3:40 | 31 |
Managing Combinatorial Data in Excel. Harold Helson Michael Swartz Abstract |
| 4:20 | 32 |
Intelligent data visualization for large sets of chemical structures and property data Glenn J. Myatt Paul E. Blower, Jr., Kevin P. Cross, and Wayne P. Johnson Abstract |
MONDAY EVENING
Convention Center La Nouvelle Ballroom B/C
| Sci-Mix Poster Session | ||
|---|---|---|
| A. H. Berks, Organizer, Presiding | ||
| 7:00 PM - 9:00 PM | ||
| 81 |
Information services on the intranet: where we are and where we want to go.. Abstract |
|
| 73 |
A Web-Based Engineering Chemistry Database. Abstract |
|
| 75 |
Collaborative electronic notebook systems: A technical knowledge management paradigm beyond LIMS, Groupware, and the Web. Abstract |
|
| 76 |
Electronic laboratory notebook systems for R&D and testing labs: Status of creation and acceptance in industry. Abstract |
|
| 55 |
Patents in Combinatorial Chemistry. Abstract |
|
| 39 |
ChemIDplus: an experimental public chemical information and structure search system. Perlita M. Liwanag Vera W. Hudson, and George F. Hazard, Jr. Abstract |
|
| 38 |
Bioinformatics in the CAS databases. Perlita M. Liwanag Vera W. Hudson, and Leo W. Collins Eva M. Hedrick, and Anish Mohindru Abstract |
|
| 37 |
Modular chemical descriptor language (MCDL) and unique structure representation. Michael N. Burnett A. C. Buchanan, III, and Andrei A. Gakh Abstract |
|
| 36 |
Implementation of Chinese drug database searching system. Min He and Jiaju Zhou Abstract |
|
| 35 |
Recent advancements in the development of SENECA, a computer program for Computer Assisted Structure Elucidation based on a stochastic algorithm. Christoph Steinbeck Abstract |
|
| 34 |
Generation of VRML for use in 3D chemical structure display on the Internet. Min He Jiaju Zhou Abstract |
|
| 33 |
A water-quality information system for the Lower Mississippi River. Boumediene Belkhouche James E. Bollinger, and William J. George Abstract |
|
TUESDAY AM / PM
Convention Center Room 220
| Skolnik Award Symposium: The Changing Chemical Information Scene: Keeping and Nurturing the Baby as the Bathwater Rushes By | ||
|---|---|---|
| S. Kaback, Organizer, Presiding | ||
| 8:30 | Introductory Remarks | |
| 8:50 | 40 |
Award Address. A 40-Year Countdown to the Millennium. Stuart M. Kaback Abstract |
| 9:30 | 41 |
Chemical Registries -- in the fourth Decade of Service. Robert E. Buntrock Abstract |
| 10:00 | 42 |
Markush Structure Searching Over the Years Edlyn S. Simmons Abstract |
| 10:30 | 43 |
A history of cross-file and multi-file searching of online patent databases. Nancy E. Lambert Abstract |
| 11:00 | 44 |
End-user searching - the roads we've travelled and where we're headed now . Patricia L. Dedert Abstract |
| 11:30 | Lunch Break | |
| 2:00 | Introductory Remarks | |
| 2:05 | 45 |
Exxon's Database for Organizing and Analyzing Patent Records Sandra S. Unger Abstract |
| 2:35 | 46 |
The CAS database: Growing with the chemical sciences and electronic information technology. Matthew J. Toussant David W. Weisgerber Abstract |
| 3:05 | 47 |
Re-inventing the Derwent Abstract Tim Miller Abstract |
| 3:35 | Intermission. | |
| 3:45 | 48 |
Teaching computers to index Darlene K. Slaughter Harry M. Allcock Abstract |
| 4:15 | 49 |
An economic analysis of trends in the chemical information sector Robert J. Massie Abstract |
WEDNESDAY MORNING
Convention Center Room 220
| Recent Developments in Markush and Patent Searching | ||
|---|---|---|
| A. Trippe, Organizer, Presiding | ||
| 8:25 | Introductory Remarks | |
| 8:30 | 50 |
Searching Markush Structures in the MARPAT Database G. Kenneth Ostrum Abstract |
| 9:00 | 51 |
MMS, the Markush structure file for the chemical patents community Philippe Borne Abstract |
| 9:30 | 52 |
Markush patents at the start of the 21st Century - doing it the Derwent way. G Cross P Sayer, and T J Miller Abstract |
| 10:00 | 53 |
Color coding system for simplifying IFI chemical fragmentation code searching. Anthony J. Trippe Abstract |
| 10:30 | 54 |
Finding Markush structures using IFI fragmentation Darlene K. Slaughter Harry M. Allcock Abstract |
| 11:00 | 55 |
Patents in Combinatorial Chemistry. Andrew H. Berks Abstract |
WEDNESDAY AFTERNOON
Section A
Convention Center Room 220
| Management of Reaction Information for the Synthetic Chemist | ||
|---|---|---|
| G. Grethe, Organizer, Presiding | ||
| 1:25 | Introductory Remarks | |
| 1:30 | 56 |
Reaction information for the practicing synthetic chemist: data, problems and solutions. Guenter Grethe Abstract |
| 2:00 | 57 |
Tracking reaction pathways in the published chemical literature. Alexander J. Lawson Abstract |
| 2:30 | 58 |
Insight, access and content - schemes for making the most of reaction-based chemical information. Julian Hayward Keith A Harrington Abstract |
| 3:00 | 59 |
Integrated Protocol Management in Combinatorial Synthesis J. Christopher Phelan Abstract |
| 3:30 | 60 |
Finding the winning reactions in reaction databases Robert L. Swann Abstract |
| 4:00 | 61 |
The distribution of synthetic techniques in the chemistry literature. M. Clark Abstract |
| 4:30 | 62 |
Synthetic information in patents - an underused resource D G Penn P Sayer, G Cross, and T J Miller Abstract |
WEDNESDAY AFTERNOON
Section B
Convention Center Room 216
| Numeric Chemical Information | ||
|---|---|---|
| S. Heller, Organizer, Presiding | ||
| 1:30 | Introductory Remarks | |
| 1:35 | 63 |
Uniformity and the New Protein Data Bank. Phoebe Fagan Gary L. Gilliland, John Westbrook, Helen Berman, Phil Bourne, and Peter Arzberger Abstract |
| 2:05 | 64 |
Evaluation of the NIST/EPA/NIH Mass Spectral Library J K Klassen S E Stein, P Ausloos, C L Clifton, S G Lias, A I Mikaya, O D Sparkman, D V Tchekhovskoi, V Zaikin, and Damo Zhu Abstract |
| 2:35 | 65 |
Web-Based Access to Structure Based Prediction and Databases for Spectroscopy and Physical Propereties. Anthony J. Williams Valery Kulkov Abstract |
| 3:05 | 66 |
Generating numeric chemical information from chemical structures during chemical registration Christopher S. McKenna Phil McHale Abstract |
| 3:35 | 67 |
Numerical Data In the Beilstein File under CrossFire JGabriele Ilchmann Alexander J. Lawson, and Huyen Nguyen Abstract |
| 4:05 | 68 |
Dimensionality and classification considerations in pattern recognition: demonstration of a novel efficient procedure Norman J. Santora Abstract |
THURSDAY MORNING
Convention Center Room 220
| Web-Based Deployment of Info Management Tools | ||
|---|---|---|
| O. Guner, Organizer, Presiding | ||
| 8:30 | Introductory Remarks | |
| 8:35 | 69 |
Cheminformatics and the Internet Osman F. Güner Abstract |
| 9:05 | 70 |
Web-based technology for cheminformatics Abstract |
| 9:35 | 71 |
The intranet at the interface between computational and synthetic chemistry Herman van Vlijmen Philip C. Huang, Matthias Nolte, and Juswinder Singh Abstract |
| 9:55 | 72 |
Searching NMR databases and predicting NMR spectra over the Web. Valeri Kulkov Antony Williams Abstract |
| 10:25 | 73 |
A Web-Based Engineering Chemistry Database Xue-Liang Fang, Wei Zhang Hao Wen, and Zhi-Hong Xu Abstract |
| 10:55 | 74 |
The versatility of a web-based spent nuclear fuel database Luis R. Canas Abstract |
THURSDAY AFTERNOON
Convention Center Room 220
| General Papers | ||
|---|---|---|
| A. H. Berks, Organizer, Presiding | ||
| 12:55 | Introductory Remarks | |
| 1:00 | 75 |
Collaborative electronic notebook systems: A technical knowledge management paradigm beyond LIMS, Groupware, and the Web R. Lysakowski Abstract |
| 1:30 | 76 |
Electronic Laboratory Notebook Systems for R&D and Testing Labs: Status of Creation and Acceptance in Industry. R. Lysakowski Abstract |
| 2:00 | 77 |
A water-quality information system for the Lower Mississippi River . Boumediene Belkhouche James E. Bollinger, and William J. George Abstract |
| 2:30 | 78 |
MolBank: preservation and publication of chemical reaction data Shu-Kun Lin Abstract |
| 3:00 | 79 |
Handling stereoisomerism and adding alternative, CAS based, ring system nomenclature into organic compound names generated algorithmically directly from a connection table: AutoNom(TM) approach Janusz L. Wisniewski Abstract |
| 3:30 | 80 |
Data Management for High Performance Computing Users Kerstin Kleese Abstract |
| 4:00 | 81 |
Information services on the intranet: where we are and where we want to go. Kerryn A. Brandt and Joanne L. Witiak Abstract |
