#222 - Technical Sessions

ACS National Meeting
August 26-30, 2001
Chicago, IL

SUNDAY MORNING

Section A

Chemical Identifiers: Names and Structures. Kurt Loening Memorial Symposium
McCormick Place South Bldg
W.A. Warr and A.D. McNaught, Organizer
9:00 1 Introduction to the symposium "Chemical Identifiers - Names and Structures" (honoring Kurt L. Loening).
W. V. Metanomski - Abstract
9:15 2 Computer aided organic nomenclature: AutoNom(tm) as effective tool for automatic naming at registration and publication of chemical structures.
J. L. Wisniewski - Abstract
9:45 3 Completing the cycle of relating systematic names and chemical structures.
A. J. Williams, A. Yerin - Abstract
10:15   Intermission
10:30 4 Is nomenclature obsolete?
T. Kazic A. G. McDonald, W. B. Wise, M. Richardson - Abstract
11:00 5 Towards the development of a standard chemical identifier.
S. E. Stein S. R. Heller, D. V. Tchekhovskoi - Abstract
11:30 6 Developing CAS services for substructure searching by chemists.
L. S. Toler - Abstract
12:00   Lunch Break

SUNDAY AFTERNOON

Section A

Chemical Identifiers: Names and Structures - Kurt Loening Memorial Symposium
McCormick Place South Bldg
W. A. Warr and A. D. McNaught, Organizer
1:30 7 Structure searching: what you get is what you wanted.
Keith T Taylor, Doug Hounshell, Jim Nourse, Brad Christie, and Burt Leland - Abstract
2:00 8 Structure searching using SMILES and relational databases.
Roger A. Sayle, and John J Delany III - Abstract
2:30   Intermission
2:45 9 Identifying and finding compounds in combinatorial libraries.
John M. Barnard, Annette von Scholley-Pfab, and Geoff M. Downs - Abstract
3:15 10 Accessing and exploiting chemical and biological data through Chemlink.
Michael S. Lajiness, and Thomas Hagadone - Abstract
3:45 11 Rapid retrieval of molecular geometry information from a crystallographic database
R Taylor, J C Cole, M Kessler, J Luo, B R Smith, S E Harris, and A G Orpen - Abstract

SUNDAY AFTERNOON

Section B

Chemical Information Instruction
Hyatt Regency Chicago Riverside Center
A. B. Twiss-Brooks, Organizer
Cosponsored with Division of Chemical Education
1:30-3:30 12 SciFinder as an intellectual property tool.
Pamela J. Scott - Abstract
1:30

13

Teaching advanced Beilstein / CrossFire: One approach, two coasts!
Pam Kubiak - Abstract
2:00

14

Broadening horizons: Patents in the undergraduate chemistry curriculum
Mary Ellen Teasdale - Abstract
2:30 15 Building bridges: Developing freshman students'research skills with resources in chemistry.
Mary Ellen Teasdale - Abstract
3:00 16 Chemical information for chemists: An outline of the graduate chemical information class at the University of Pennsylvania.
Judith N. Currano - Abstract
3:30

17

HOUBEN-WEYL - 100 years of chemical reference works.
Thomas Krimmer, and Guido F Herrmann - Abstract
9:00 18 Intro to Daylight, a 3-day cheminformatics course.
Jeremy J. Yang - Abstract
9:30 19 Mine-field data mining: chemical information searching course.
Valerian M. Khutoretsky - Abstract
10:00 20 One session in a science library: the need for conceptual schemes and scientific habits of a mind.
Svetlana Korolev - Abstract
10:30 21 Poster sessions as part of a chemical information course
F. Bartow Culp - Abstract
11:00 22 Two programs for delivering chemical information instruction in a pharmaceutical research setting.
Anne Marie Clark, Melvin Budzol, Jill F. Pritts, Leona J. Williams, and Judith L. Johnson Philipsen - Abstract
1:30 23 Weaving instruction into the web.
Janice E. Mears, and William A. Weida - Abstract
2:00 24 What a difference a decade makes: From the eighties to the noughties in an academic chemical information course.
Charles F. Huber - Abstract

MONDAY MORNING

Section A

Science Portals on the Internet - The Producers
McCormick Place, South Bldg.
R.W. Snyder, Organizer
8:30 25 Expanding horizons of the STM information landscape
Eileen M. Shanbrom, and Harry F. Boyle - Abstract
9:00 26 ScienceDirect
Jonathan Clark - Abstract
9:30 27 Information portals for the chemical community.
William G Town, and Jan Kuras - Abstract
10:00 28 Introduction of Intelligent Broker between User and Search Engine for Patent-Retrieval from Internet.
Dawei Pan, and Dasheng Chu - Abstract
10:30 29 Scirus: a search engine for scientific information only covering both web and database sources.
Femke G.C.M. Markus - Abstract
11:00 30 "What are Chemists Looking for on the Internet? An analysis of search engine queries."
Yudie Fishman, and Kirk Brattkus - Abstract
11:30 31 The ChemGuide access to chemistry information on the web.
Jost T. Bohlen, René Deplanque, and Michael Langner - Abstract

MONDAY MORNING

Section B

Information Challenges in CombiChem/HTS Era Theory
McCormick Place, North Bldg., Level 1
Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry
O. F. Güner, Organizer
8:30 32 Characterizing Property and Activity Landscapes Using an Information-Theoretic Approach
Veerabahu Shanmugasundaram, and Gerald M Maggiora - Abstract
9:00 33 Implementation of a global computing scenario in science.
Werner Dubitzky, Thomas F. Kochmann, Ruediger M. Flaig, and Roland Eils - Abstract
9:30 34 Protein and Ligand Classification using 3D Fingerprints
W. Todd Wipke, Debra Schumacher, and David Rogers - Abstract
10:00 35 Multiscale Bayesian approaches to extract gene sets from HTS genomics data.
Werner Dubitzky, Thomas F. Kochmann, Ruediger M. Flaig, and Roland Eils - Abstract
10:30 36 Towards hermeneutic knowledge management in science.
Thomas F. Kochmann, Werner Dubitzky, Ruediger M. Flaig, and Roland Eils - Abstract
11:00 37 An extension of recursive partitioning for mining large screening sets.
Paul E. Blower Jr., Jeff Bjoraker, Denise Fiacco, Joseph Verducci, and Michael Fligner - Abstract
11:30 38 Informative library design: overview and method.
Jennifer L. Miller - Abstract

MONDAY AFTERNOON

Section A

Information Challenges in CombiChem/HTS Era Theory
McCormick Place North Bldg, Level 1
Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry
O. F. Güner, Organizer
1:30 39 Chemistry 2000: resolving finer detail
Jonathan M Goodman, and Stephen C Allen - Abstract
2:00 40 Portals, Special Libraries, and integration for scientists.
Martin Braendle, Arun Kumar, and Engelbert Zass - Abstract
2:30 41 Use of portals by academic chemists and chemistry students.
Gary D. Wiggins - Abstract
3:00 42 Science portals on the Internet: the business case.
Wendy A. Warr - Abstract
3:30   Intermission.
4:00 43 CINF Division Business Meeting.
Andrea B. Twiss-Brooks
4:30 44 Open Meeting: Committees on Publications and on Chemical Abstracts Service.
Robert J. Massie

MONDAY AFTERNOON

Section B

Linking Genomic Information with Drug Design
McCormick Place North Bldg, Level 1
Cosponsored with Division of Computers in Chemistry, and Division of Medicinal Chemistry
O. F. Güner, Organizer
1:30 45 Informative Library Design: application to lead generation and optimization.
Erin K. Bradley, Jennifer L. Miller, and Peter D. J. Grootenhuis - Abstract
1:50 46 In silico ADME in drug discovery
Julie E. Penzotti, Peter D.J. Grootenhuis, Paul Labute, Jayashree Srinivasan, Robyn A. Rourick, Daniel B. Kassel, and Kelly M. Jenkins - Abstract
2:10 47 A Program for Inductive Identification of "Good" Partial Match/Partial Coverage 3D Flex Queries.
Robert Clark, Edmond Abrahamian, Peter Fox, Alexander Strizhev, and Trevor Heritage - Abstract
2:30 48 Virtual Screening based Experimental Design for Combichem / HTS Era.
Jacques R. Chretien, Marco Pintore, and Frederic Ros - Abstract
2:50 49 Fast and accurate enumeration of combinatorial libraries.
Keith A Harrington, Julian Hayward, and Roger Upton - Abstract
3:10 50 Needles in hayfields: Strategies for rapid HTS triage analysis.
Jack Andrew Bikker, James B. Dunbar Jr., Dirk Bornemeier, David J. Wild, Alain Calvet, and Christine Humblet - Abstract
3:30 51 cSLNs--extending the SLN language to describe variable, combinatorial libraries.
Malcolm Cline - Abstract

MONDAY EVENING

Sci-Mix
Hyatt Regency Chicago, Riverside Center
R.W. Snyder, Organizer
9:00-11:00
52 Applications of Virtual Screening based Experimental Design in Combichem/HTS
Marco Pintore, Frederic Ros, Jacques R. Chretien, and Natalia Rozhkova - Abstract
53 Canonical-representation of stereochemistry (CAST) coding method for highly accurate prediction of 13C NMR chemical shifts for organic molecules.
Hiroko Satoh - Abstract
54 Descriptor-based HTS data analysis and SAR model extraction using recursive partitioning approach.
Guyan Liang - Abstract
55 Knowledge management of spectral data
Marie Scandone, and Gregory M. Banik - Abstract
56 New MS and BS chemical informatics programs
Gary D. Wiggins, and Sonia Gupta - Abstract
57 Results of the fall 2000 ACS Committee on Professional Training library survey.
Kevin P. McCue - Abstract
58 Unified Chemical Research Interface: A New Concept of Information Exchange via the Internet.
D. Q. Webb, J. A. Willmore - Abstract
59 Virtual screening using “LibSign”
Lars Nærum, Leif Nørskov-Lauritsen, Preben H. Olesen, and Søren B. Padkjær - Abstract

TUESDAY MORNING

Computer-Assisted Applications for the Practicing Chemist Herman Skolnik Award Symposium
McCormick Place, South Bldg. Level 4
G. Grethe, Organizer
8:40 60 Thirty years of computer-assisted applications for the synthetic chemist: Experiences of a non-programmer.
Guenter Grethe - Abstract
9:10 61 Automating the design of molecules.
W. Todd Wipke - Abstract
9:40 62 Question, query and relevant response: Pick any two
Alexander Lawson - Abstract
10:10 63 Databases and documents: Breaking down the barriers.
W. Douglas Hounshell - Abstract
10:40 64 Networking of information sources for the future bench chemist.
René Deplanque, Jost T. Bohlen, and Richard C. Huber - Abstract
11:10 65 Evolution of research informatics.
Mick Savage - Abstract

TUESDAY AFTERNOON

Computer-Assisted Applications for the Practicing Chemist Herman Skolnik Award Symposium
McCormick Place, South Bldg. Level 4
G. Grethe, Organizer
2:30 66 Decision support systems for the practicing medicinal chemist.
Peter Gund - Abstract
3:00 67 Exploring structure databases
Robert W. Snyder - Abstract
3:30 68 Reaction knowledge from reaction database: The derivation and application to synthesis desig.
Kimito Funatsu - Abstract
4:00 69 Chemist and the Web.
Stephen R. Heller - Abstract
4:30 70 Reacting to chemists' needs: Reaction information sources, their providers and users.
Engelbert Zass - Abstract
5:00 71 Supporting chemical information needs at Stanford University.
Grace Baysinger - Abstract

WEDNESDAY MORNING

Section A

E-Libraries
McCormick Place, South Bldg. Level 4
L. Solla, Organizer
9:05 72 Building an e-print service: Addressing the social challenge in environmental management science.
Lorrie A. Johnson - Abstract
9:35 73 Interactive cross-linked chemical references from major publishers.
Christopher Malcolm Forbes - Abstract
10:05 74 Designing a new web OPAC at the MIT Libraries.
Erja Kajosalo - Abstract
10:35 75 Electronic reserves at the University of Illinois at Urbana-Champaign (UIUC) Chemistry Library.
Tina E. Chrzastowski - Abstract
11:05 76 Remote user support within a web-based community.
Davina Heaven, Bryan A Vickery, and Kristina Thrower - Abstract
11:35 77 Outreaching to users - the Web as a platform for support, training, and education.
Engelbert Zass, Martin Braendle, and Spartaco A. Bizzozero - Abstract

WEDNESDAY MORNING

Section B

Careers in Chemical Information
McCormick Place, South Bldg. Level 4
T. Wright and P. Barnett, Organizer - Cosponsored with Younger Chemists Committee
9:00 78 Chemical information careers or life outside the lab
Anne Marie Clark - Abstract
9:30 79 How to juggle chemistry, computers, and business interests: perspectives on the career transition from information buyer to information supplier.
Gregory M. Banik - Abstract
10:00 80 Careers in chemistry patent information
Andrew H. Berks - Abstract
10:30 81 From information to intelligence: Changing thrust in patent data management.
Susan E. Cullen - Abstract
11:00 82 Wanted: Academic chemistry librarians at research institutions.
Grace Baysinger - Abstract
11:30 83 Making the jump: Moving from research into chemical informatics.
David A. Evans - Abstract

WEDNESDAY AFTERNOON

Section A

E-Libraries
McCormick Place, South Bldg., Level 4
L. Solla, Organizer
1:35 84 Mt. Saint Helens and the rise of digital imaging in academic libraries
Susanne J. Redalje - Abstract
2:05 85 Introducing the National Science Digital Library (NSDL) Program and the "Site for Science".
John M. Saylor - Abstract
2:35 86 Chemical structure and text hyperlinking in a web-based e-library.
James R. Weeks, and Bryan A. Vickery - Abstract

WEDNESDAY AFTERNOON

Section B

Materials Science Informatics
McCormick Place, South Bldg. Level 4
M. J. Doyle, Organizer - Cosponsored with Division of Inorganic Chemistry, and Division of Polymeric Materials: Science and Engineering
1:30 87 Charge transport in conducting polymers.
Tim Clark - Abstract
2:00 88 Data analysis in combinatorial catalysis research
David R Dorsett Jr. - Abstract
2:30 89 Data management system for high-throughput experimentation in materials science.
J. Tucker, G. Loewenhauser, J.-R. Hill, and B. E. Eichinger - Abstract

THURSDAY MORNING

General Papers
R. W. Snyder, Organizer
9:00 90 Linking Context-Similar Information.
Timothy Hoctor - Abstract
9:30 91 Computer-assisted mechanism-of-action analysis of large databases, including 250,000 chemical compounds registered by NCI.
Marc C. Nicklaus, Wolf-Dietrich Ihlenfeldt, Dmitrii Filimonov, and Vladimir V. Poroikov - Abstract
10:00 92 AIDS: An Information Deficiency in Society
Chinnappan Baskar, Crasta Carmelina Karen, Sockalingam Nachamma, Jagannathan Arockiam, and Peter Natesan Pushparaj - Abstract
10:30 93 Potential role of chemical information technology in 21st century science.
Peter Natesan Pushparaj, Jagannathan Arockiam, Chinnappan Baskar, and P Kangueane - Abstract
11:00 94 Information and Organic Molecules: Structure Considerations Via Integer Statistics.
Daniel J. Graham - Abstract
11:30 95 Application of graph theory for automated mechanism generation.
Artur T. Ratkiewicz - Abstract
12:00 96 Taming the wild world of web resources: How to manage online activities for a large number of multi-section chemistry courses.
Christopher Todd Jones - Abstract
12:30 97 Indexing and searching chemical structures and reactions with stereo-selectivity
Andrew Lemon - Abstract

 

 

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