#225 - Technical Sessions

ACS National Meeting
April 23-27, 2003
New Orleans, LA

SUNDAY MORNING

Chemical Information Literacy: Is It Affordable?
Convention Center
Kitty Porter and Erja Kajosalo, Organizers
co-sponsored with CHED
8:30   Introductory Remarks
8:35 1 The ACS Committee on Professional Training's Library Survey: Is there a future for modern chemical information as a central component of education in chemistry?
Jeanne E. Pemberton - Abstract
9:05 2 Evolving doors of access to ACS Web Editions.
Dean J. Smith - Abstract
9:35 3 Serving academia: Adapting to the needs of scientific students and faculty.
Craig Stephens - Abstract
10:05 4 Affordable tools for teaching undergraduates at small institutions and community colleges.
Patricia Kirkwood - Abstract
10:35 5 How much is enough? CPT Guidelines and chemical information access in research universities.
David Flaxbart - Abstract
11:05 6 Chemical information and chemical informatics literacy at a research university.
Gary D. Wiggins - Abstract

SUNDAY AFTERNOON

Section A

Librarian Watch: Introduction to New Hot Areas in Chemistry
Convention Center
Kitty Porter and Erja Kajosalo, Organizers
Cosponsored with CHED
1:30   Introductory Remarks
1:35 7 Green chemistry: Sustaining a high-technology civilization.
Terrence J. Collins - Abstract
2:20 8 Biological engineering: From blue roses to space suits.
Cory Craig - Abstract
2:50 9 Nano nonet: Nine things chemistry librarians need to know about nanoscience.
F. Bartow Culp - Abstract
3:20 10 Chemoinformatics, cheminformatics, chemical informatics: What is it?
Gary D. Wiggins Wendie Shreve - Abstract
3:50 11 Combinatorial materials research: Opportunities, challenges, and successes.
Laurel A. Harmon - Abstract

SUNDAY AFTERNOON

Section B

Knowledge Discovery and Scientific Numerical Databases
Convention Center
John Rumble Jr., Organizer
1:30 12 Recent developments in OpenURL (SFX) linking at the University of Chicago.
Andrea B. Twiss-Brooks - Abstract
2:00 13 Preserving data: The role of databases in future scientific discovery.
John Rumble Jr. - Abstract
2:30 14 Knowledge discovery in a database of biochemical pathways.
Johann Gasteiger Martin Reitz, Oliver Sacher - Abstract
3:00 15 Dynamic data evaluation: Algorithm development and analysis for thermodynamic properties of pure organic compounds.
Vladimir V. Diky Robert D. Chirico, Xinjian Yan, Randolph C. Wilhoit, Michael Frenkel - Abstract
3:30 16 A self-organizing algorithm for extracting the intrinsic dimensionality of large high-dimensional data.
Dimitris Agrafiotis Huafeng Xu- Abstract
4:00 17 From gene to lead: An architecture for cooperative drug discovery.
Stephen A. Baum Shikha Varma - Abstract

MONDAY MORNING

Section A

Last Wave? Reference Books Go Digital
Convention Center
Erja Kajosalo, Organizer
8:25   Introductory Remarks
8:30 18 Chemical handbooks: Glorious past, questionable future
F. Bartow Culp - Abstract
9:00 19 CRC Handbook of Chemistry and Physics: From paper to web
Fiona Macdonald David R. Lide - Abstract
9:30 20 The next 100 years: The evolution of The Merck Index toward a fully electronic publication
Jonathan Brecher Irwin Schreiman, Barbara Solomon, Ann Smith - Abstract
10:00 21 Science of Synthesis/Houben-Weyl: Conversion of a major reference work in organic synthetic chemistry (print) into an interactive, highly accessible electronic product
M. Fiona Shortt de Hernandez - Abstract
10:30 22 The knovelized e-reference
Robert R. Brand - Abstract
11:00 23 Building a virtual reference collection in chemistry
Patricia Kirkwood - Abstract
11:30 24 The next step at major reference works
Claudia Pick Peter Loew, Josef Eiblmaier, Hans Kraut - Abstract

MONDAY MORNING

Section B

Informatics Challenges in Toxicology and Environmental
Convention Center
Scott Lee, Organizer
8:30 25 Capitalizing on the value in in vitro hepatotoxicity data
Philippa R.N. Wolohan Robert D. Clark - Abstract
9:00 26 Computational models for predicting chemical toxicity
Julie E. Penzotti Gregory A. Landrum - Abstract
9:30 27 Facing database mining challenges in ecotoxicity
Jacques R. Chretien Marco Pintore, Nadège Piclin, Frederic Ros, Emilio Benfenati - Abstract
10:00 28 In silico methodologies for predictive evaluation of toxicity based on integration of databases
Chihae Yang Ann Richard - Abstract
10:30 29 Mining molecular fragments with MoFa: Finding relevant substructures in sets of molecules
Michael R. Berthold Heiko Hofer, Christian Borgelt - Abstract

MONDAY AFTERNOON

Current Status of XML in Chemistry
Convention Center
Bryan A Vickery, Organizer
1:30 30 Compressed Chemical Markup Language for compact storage and inventory applications
M Karthikeyan Deepak Uzagare, S Krishnan - Abstract
2:00 31 New chemical information interchange standards based on CML: A submission for the Object Management Group
Mitchell A Miller Scott S. Markel, Juan C. Esteva, Wendy L. Sharp - Abstract
2:30 32 Novel applications of XML in chemistry
Peter Murray-Rust Henry S. Rzepa - Abstract
3:00 33 The family of XML languages in chemistry
Henry S. Rzepa Peter Murray-Rust - Abstract
3:30   Intermission.
4:30 34 Open Meeting. Committees on Publications and on Chemical Abstracts Services
- Abstract

MONDAY EVENING

Sci-Mix Poster Session
Convention Center
Osman F. Güner, Organizer
8:00 78 Tools of Research course for chemistry graduate students
Katherine M. Whitley Patricia Muisener - Abstract
8:00 39 Use of Barnard and Daylight fingerprints in ligand-based virtual screening
S. Kuen Yeap Mike Snarey, Cesare Federico - Abstract
8:00 38 Ultrafast optical Kerr effect of poly{thiophene-2,5diyl}[(2-carboxy-4-N,N-dimethylamino) azobenzylidene]}(ptcmaabe)
Wei Feng Sr Wen-hui Yi, Haifeng Yu, Hong-cai Wu - Abstract
8:00 37 Quantitative structure-activity relationship study of histone deacetylase inhibitors
Leming Shi Aihua Xie, Chenzhong Liao, Boyu Li, Zhibin Li, Zhiqiang Ning, Weiming Hu, Xianping Lu, Jiaju Zhou - Abstract
8:00 36 Marked photoconductivity enhancement of poly(2,5-dialkoxy-p-phenylene vinylene)-perylene derivative composites film upon annealing
Wei Feng Sr Haifeng Yu, Yaobang Li, Akihiko Fujii, Katsumi Yoshino - Abstract
8:00 35 Web-based tools for cheminformatics and drug design
Marc C Nicklaus Wolf-Dietrich Ihlenfeldt, Johannes H. Voigt, Frank Oellien - Abstract
8:00 23 Building a virtual reference collection in chemistry
Patricia Kirkwood - Abstract
8:00 12 Recent developments in OpenURL (SFX) linking at the University of Chicago
Andrea B. Twiss-Brooks - Abstract
8:00 4 Affordable tools for teaching undergraduates at small institutions and community colleges
Patricia Kirkwood - Abstract

TUESDAY MORNING

Patent Searching for Nonexperts
Convention Center
Andrew H. Berks, Organizer
8:30   Introductory Remarks
8:35 40 Patent fundamentals for nonexperts
Edlyn S. Simmons - Abstract
9:05 41 Patent information resources for nonexperts
Andrew H. Berks - Abstract
9:55 42 Patent term, expiries, and extensions
Stephen R. Adams - Abstract
10:25 43 Patentability, infringement, or validity: What kind of search?
Barbara A. Hurwitz - Abstract
10:55 44 Demystifying the patent-search process
Randall K. Ward Barbara J. Ikeler - Abstract
11:25 45 Patents sell, but who's searching? The rise of the nonexpert in the patent-searching arena
Katharine Hancox Gez Cross - Abstract

TUESDAY AFTERNOON

Michael O'Hara Memorial Symposium
Convention Center
Andrew H. Berks, Organizer
co-sponsored with CHAL
1:00   Introductory Remarks
1:20 46 History of the DARC system
Jacques-Emile Dubois - Abstract
2:00 47 Substance handling at Chemical Abstracts Service
W. Fisanick - Abstract
2:25 48 Creating the MARPAT file: Practical and philosophical issues in patent analysis and database building
David E. Connolly - Abstract
2:50 49 Back for the future 2: Cool codes, marvelous Markush, and hot interfaces
Gez Cross Katharine Hancox - Abstract
3:15 50 Tips and tricks for searching MMS
Sandy Burcham - Abstract
3:40 51 Marketing chemical information in a research organization
David S. Saari - Abstract
4:05 52 Protys: A full-text English index of new Japanese patents
Alan Engel - Abstract
8:00pm 53 Postprocessing of merged Markush service results
Joseph M Terlizzi - Abstract

WEDNESDAY MORNING

Combinatorial Chemistry and Laboratory Automation
Convention Center
David A. Evans, Organizer
co-sponsored with LABA
8:00 54 A life preserver for the data flood
Gregory A. Landrum Erik Evensen, Julie E. Penzotti, Santosh Putta - Abstract
8:30 55 AIMS: Array information management system
David S. Hartsough - Abstract
9:00 56 DirectedDiversity(r) informatics: A status report
Victor S. Lobanov Dimitris K. Agrafiotis - Abstract
9:30 57 ASPECT: A lims system for characterization of combinatorial libraries
Brian Deneau - Abstract
10:00 58 GeminiChemistry: Automating rapid analog synthesis
John Brohan Brohan Rejean Fortin - Abstract
10:30 59 High-throughput chromatographic method selection and structure verification
Michael McBrien Eduard Kolovanov - Abstract
9:35 60 REACTOR: Software system for reagent selection, analysis, and inventory management
Daniel A Gschwend - Abstract
10:05 61 Chemoinformatics tools for combinatorial chemistry
M Karthikeyan S Krishnan, Deepak Uzagare - Abstract

WEDNESDAY AFTERNOON

High-Throughput Experimentation
Convention Center
Laurel A. Harmon, Organizer
Co-sponsored with IEC
1:00   Introductory Remarks.
1:05 62 Combinatorial informatic systems at the NIST Combinatorial Methods Center
Cher H. Davis Wenhua Zhang, Alamgir Karim, Eric J. Amis, Michael J Fasolka - Abstract
1:35 63 Data-management system for catalyst discovery via combinatorial techniques
George Fitzgerald Jorg Hill, Georg Lowenhauser, Joe Tucker, Michael J. Doyle - Abstract
2:05 64 Data storage and evaluation tools for high-throughput experimentation applied to heterogeneous catalysis
Wolfgang Strehlau - Abstract
2:35 65 Rational design: An alternative to the combinatorial explosion
François Gilardoni Alasdair Graham, Ben McKay, Brown Brown - Abstract
3:05   Intermission
3:15 66 Increasing the efficiency of high-throughput experimentation by use of experimental design and data-analysis techniques
Arne L. Ohrenberg Andreas Schuppert - Abstract
3:45 67 Iterative experiment design
Steven G. Schlosser Alan J. Vayda, Erik J. Erlandson, Maureen Bricker, Ralph Gillespie, J. W. Adriaan Sachtler - Abstract
4:15 68 Machine-learning models for high-throughput materials discovery
Gregory A. Landrum Julie E. Penzotti - Abstract
4:45 69 Computer-aided discovery of compounds with combined mechanism of pharmacological action in large chemical databases
Alexey A. Lagunin Oleg A. Gomazkov, Dmitrii A. Filimonov, Nina I. Solovyeva, Vladimir V. Poroikov - Abstract

WEDNESDAY AFTERNOON

BTEC - Informatics Challenges in Pharmacogenomics
Convention Center
Osman F. Güner, Organizer
2:00   Introductory Remarks.
2:15 17 Informatics solutions for pharmacogenomics in a high-throughput environment: Discovery Studio GeneAtlas and AtlasStore
Lisa Yan Azat Badretdinov, Mikhail Velikanov, Yin Yu, Michael Pu, Steven Potts, Sándor Szalma - Abstract
2:45 18 Integrating chemical structures, biological activity fingerprints, and gene expression profiling for drug discovery
Leming Shi Zhenqiang Su, Aihua Xie, Chenzhong Liao, Wei Qiao, Dajie Zhang, Zhibin Li, Zhiqiang Ning, Weiming Hu, Xianping Lu - Abstract
3:15   Intermission.
3:30 19 Design of experiments based on pharmacogenomics analysis of databases containing gene expression profiles and compound activities to help elucidate molecular mechanisms
Chihae Yang Paul Blower, Robert W. Brueggemeier, Jeanette A. Richards - Abstract
4:00 20 Pharmacogenomics: When chemical abstracts is not enough
Claudia Lascar Philip Barnett - Abstract

THURSDAY MORNING

Section A

The Scientific Article in the Digital World: Where Are We and Where Should We Be Going?
Convention Center
David P Martinsen, Organizer; David P Martinsen, Presiding
8:30 70 Citation linking: How important is it?
Suzanne Fedunok - Abstract
9:00 71 Global submission and validation of experimental thermodynamic data using Guided Data Capture software: Benefits to authors, journals, and data users
Robert D. Chirico Vladimir V. Diky, Randolph C. Wilhoit, Michael Frenkel - Abstract
9:30 72 Concept of metadata in scientific publications and the way from data to information
Horst Bögel - Abstract
10:00 73 Now that everything can be published, should we really publish everything?
Anthony W. Czarnik - Abstract
10:30 74 Chemistry journals: How I want to read in 2012.
Steven M. Bachrach - Abstract
10:00 75 Some stumbling blocks on the road to publishing chemistry on the web
David P Martinsen Lorrin R Garson, Joseph E. Yurvati - Abstract

THURSDAY MORNING

Section B

Intellectual Property Law Series
Convention Center
Brian C. Meadows, Organizer
9:30   Introduction to an interactive role-playing panel discussion including an inventor and an attorney
9:35   Panel Discussion. Preparing an invention disclosure
10:05   Panel Discussion. Preexamination search
10:35   Panel Discussion. Application preparation.
11:05   Question and Answer Session
11:35   Lunch Break.

THURSDAY AFTERNOON

General Papers
Convention Center
Osman F. Güner, Organizer
2:00 76 Nanoworld in chemical abstracts.
Felix S Sirovski Nadezhda Krukovskaya, Valentina Efremenkova - Abstract
2:30 77 Building an Internet chemistry business.
Scott G. Hutton - Abstract
3:00 78 Tools of Research course for chemistry graduate students.
Katherine M. Whitley Timothy R. McJunkin, Paul L. Tremblay - Abstract
3:30 79 Classification of mass spectra using fuzzy logic inference engine.
Jill R. Scott - Abstract

 

 

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