#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

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