#226 - Technical Sessions

ACS National Meeting
September 7-12, 2003
New York, NY

SUNDAY MORNING

Section A

Technical Intelligence
Javits Convention Center 1E21
Anthony Trippe, Organizers
8:30 1 Technical intelligence from patent information
Donald Walter - Abstract
9:00 2 Paper Withdrawn.
- Abstract
9:30 3 Managing the pharmaceutical technical intelligence puzzle
Sara Furie - Abstract
10:00 4 Competitive intelligence from internal data sources
Michael P. Bigwood - Abstract
10:30 5 Competitive technology profiling
John C. Blackburn - Abstract
11:00 6 QTIP: Quick technology intelligence process
Alan L. Porter Merrill S. Brenner - Abstract
11:30 7 Anticipating competitors' product launches
Estelle Metayer - Abstract

SUNDAY MORNING

Section B

Careers in Chemical Information
Javits Convention Center 1E20
Philip Barnett
Cosponsored with YCC
8:30 8 Hard and soft acids and bases: Analogy in relationships of a science librarian and an academic system
Svetlana Korolev - Abstract
9:00 9 Chemical information careers in industry
Pamela J. Scott - Abstract
9:30 10 The role of non-profit medical society information centers in facilitating access to consumer health information
Claudia Lascar - Abstract
10:00 11 Careers in chemical and patent information
Andrew H. Berks - Abstract
10:30 12 Supplying brainpower to the braintrust
Mary Ellen Teasdale - Abstract
11:00 13 A career in computational chemistry
Barbara Charton - Abstract

SUNDAY AFTERNOON

At your Fingertips: Use of PDAs in Chemical Information
Javits Convention Center 1E20
Erja Kajosalo, Organizer
1:25   Introductory Remarks
1:30 22 Introduction to PDAs (Personal Digital Assistants)
Nicole Hennig - Abstract
11:00 23 From the palm or pocket to the point of care or need
Helen-Ann Brown - Abstract
11:30 24 Making online chemical news portable
Melody M. Voith - Abstract
8:30 25 Mobile chemistry: Structure databases in your palm and your pocket
Antony John Williams Valery Tkachenko - Abstract
9:00 26 Chemistry's first periodic table digital database calculator
Bert. Ramsay - Abstract

MONDAY MORNING

Section A

Novel Database and Knowledge Mining Techniques
Javits Convention Center 1E21
Suresh B. Singh, Organizer
Co-sponsored with MEDI
8:20   Introductory Remarks
8:30 27 Capturing and harnessing chemical knowledge: accelerating the rate of scientific discovery
Richard D. Hull - Abstract
9:00 28 Clustering ambiguity and binary descriptors
John D. MacCuish Norah E. MacCuish - Abstract
9:30 29 Statistical analyses of peptide fragmentation pattern in a tandem mass spectral database
Yingying Huang Joseph M. Triscari, Vicki H. Wysocki, Ljiljana Pasa-Tolic, Gordon A. Anderson, Mary S. Lipton, Richard D. Smith - Abstract
10:00 30 Automating rule discovery from data
Susan I. Bassett Terence K. Brunck, Patricia Bacha - Abstract
10:30 31 Prediction of peptide binding using Bayesian learning
Ton Van Daelen, David Rogers, Robert D Brown - Abstract
11:00 32 New stochastic algorithm to determine drug-likeness
Amiram Goldblum Anwar Rayan, Dinorah Barasch, Gadi Brinker, Ayelet Cycowitz, Inbal Geva-Dotan, Andrea Scaiewicz - Abstract
11:30 33 Systematic analysis of large screening sets
Paul Blower Kevin P. Cross, Glenn Myatt, Chihae Yang, Michael Fligner, Joseph Verducci - Abstract
12:00   Lunch Break

MONDAY MORNING

Section B

Building the Virtual Chemistry Library: E-books and E-journals
Javits Convention Center 1E20
Andrea B. Twiss-Brooks, Silvia E. Lee, Organizers
8:00   Introductory Remarks
8:05 34 Get dynamic! - E-education tools and e-services to reach the users
Martin Braendle Engelbert Zass- Abstract
8:30 35 Using a chemistry subject web page as an information marketing tool
April M. Love - Abstract
8:55 36 Confusion or convenience: How can the librarians help the library users to access electronic journals?
Song Yu - Abstract
9:20 37 Federated searching and academic libraries: One size fits all?
Sarah Chandler, Nancy C. Hyland - Abstract
9:45 38 COUNTER overview
John P. Ochs - Abstract
10:10   Discussion
10:20 39 NIST's first data oriented eBook: Handbook of basic atomic spectroscopic data
Shari L. Young William C. Martin, Jean E. Sansonetti - Abstract
10:45 40 Towards a universal physical property data index
Peter J. Linstrom - Abstract
11:10 41 Emetrics: Lessons learned from the ARL Emetrics project, challenges and opportunities
Martha Kyrillidou - Abstract
11:35 42 Integrating content for an improved customer experience
Martin Tanke - Abstract

MONDAY MORNING

COMP - Computational Chemistry in Drug Discovery: Are High Information Content Calculations Better than Low Information Content Calculations?
Javits Convention Center
Jennifer L. Miller, Organizer
8:00   Introductory Remarks
8:10 47 Are high information content calculations better than low information content calculations? From 2D/3D descriptors to scoring functions, pharmacophores and molecular orbitals
Alexander A. Alex James E. J. Mills, Marcel J. de Groot- Abstract
8:35 48 Integrating vHTS into combinatorial library design
R.D. Clark D.S. Baker, L. Akella, F. Soltanshahi- Abstract
9:00 49 Comparing computational approaches to screening library selection
Erik Evensen Hans Purkey, Ken Lind, Erin K. Bradley- Abstract
9:25 50 Assessing the effect of library design choices on model performance
Kiko Aumond Hans Wolters, Jennifer L. Miller- Abstract
9:50   Intermission.
10:00 51 HTSview: Software which leads to lead ideas
Marcus Gastreich Marc Zimmermann, Sally Ann Hindle, Thorsten Naumann, Hans Matter, Gerhard Hessler, Karl-Heinz Baringhaus, Christian Lemmen, Matthias Rarey- Abstract
10:25 52 Probing information content in QSAR analyses using the signature molecular descriptor
Jean-Loup Faulon- Abstract
10:50 53 Modeling the mu-opiod receptor affinity of synthetic 8-aminocyclazocine analogues using TAE, PEST and PAD descriptors and machine-learning methods
Lingling Shen Curt M Breneman, N Sukumar, Mark P. Wentland, Mark J. Embrechts- Abstract
11:15 54 Fleshing-out pharmacophores with volume rendering of molecular charge densities and hyperwall visualization technology
Preston J. MacDougall Christopher E. Henze- Abstract
11:40   Lunch Break

MONDAY AFTERNOON

Fishing for the Right Scientific Information in the Information Sea
Javits Convention Center 1E20
Eileen M. Shanbrom, Organizer
1:30   Introductory Remarks.
1:35 50 How scientific information supports the research process, a scientist's perspective
John J. Talley - Abstract
2:05 51 Using voice of the customer to guide the development of the strategies, services, resources, and tools of a corporate information services organization? 3M's approach
Barbara J. Peterson - Abstract
2:35 52 3 Steps to Better Medline Searches
Soaring Bear - Abstract
3:05 53 Postprocessing of merged Markush service results
Evelyn C. Powell - Abstract
3:35 54 A life preserver for the data flood
Jan Williams - Abstract
4:05   Intermission
4:30   Open meeting: Committees on publications and on Chemical Abstract Services

MONDAY EVENING

Sci-Mix Poster Session
Javits Convention Center North Pavilion
Osman F. Güner, Organizer
61 Investigation of the aromaticity of cyclic conjugated systems by global hardness obtained through novel general ABEEM model on the basis of maximum hardness principle
Yao Cong Zhongzhi Yang, Willy Wriggers - Abstract
29 Statistical analyses of peptide fragmentation pattern in a tandem mass spectral database
Yingying Huang Joseph M. Triscari, Vicki H. Wysocki, Ljiljana Pasa-Tolic, Gordon A. Anderson, Mary S. Lipton, Richard D. Smith - Abstract
45 Knowledge mining in formulation databases
Elizabeth A Colbourn Raymond C Rowe, Stephen J Roskilly - Abstract
47 Drug Rings Database with web interface: A tool to aid in ring replacement strategies
Xiao Q Lewell Andrew C Jones, Craig L Bruce, Gavin Harper, Matthew M Jones, Iain M Mclay, John Bradshaw - Abstract
56 Comparing protein-bound ligand structures with in-silico generated conformations
Omoshile O. Clement Swati Puri, F. Gliubich, Shikha Varma, Clive Freeman, Marvin Waldman, Jiabo Li - Abstract
57 An investigation into analyzing patents by chemical structure
Mark A. Calcagno - Abstract
58 Application of novel molecular alignment method using Hopfield neural network to 3D-QSAR
Kimito Funatsu Masamoto Arakawa - Abstract
 3 Managing the pharmaceutical technical intelligence puzzle
Sara Furie - Abstract
60 Performance of a conformational space search method by Grid technology: Development of 3D-structure database for drug discovery platform
Goto Hitoshi Mitsuhisa Sato, Taisuke Boku, Umpei Nagashima, Hiroshi Chuman - Abstract
106 Virtual screening using active set dependent optimization of dissimilarity metrics
Miklos Vargyas Zsuzsanna Szabo, Gyorgy Pirok, Ferenc Csizmadia - Abstract
62 Personal Electronic Chemical Reference Archive (PECRA) built on Microsoft Windows® Explorer
Y. Larry Zhang - Abstract
63 Platform for drug discovery by grid technology: Large-scale molecular calculations and utilization of 3D descriptors
Hiroshi Chuman Umpei Nagashima, Takeshi Nishikawa, Masakatsu Ito, Hitoshi Goto, Naofumi Nakayama, Taisuke Boku, Mitsuhisa Sato, Cheng Feng, Yuichiro Inagak - Abstract
64 Report generator and analysis tool for Reciprocal Net crystallographers
Leah Sandvoss Dennis Groth - Abstract
74 A coherent view of disparate data
Paul J. Kowalczyk - Abstract
87 Structure alerts via Pipeline Pilot
Paul J. Kowalczyk - Abstract
94 WebReactions for fast reaction searching
James B. Hendrickson Thomas Sander - Abstract
104 XML for chemical information: Educational needs and examples from a student response analysis system
Daniel C. Tofan Troy A. Wolfskill, David Hanson - Abstract
59 Design of protein-ligand interactions using free energy analysis of conformational ensembles
Pascal Bonnet Richard A. Bryce - Abstract

TUESDAY MORNING

Herman Skolnik Award Symposium: Crystallographic Databases and their Applications
Javits Convention Center 1E21
Frank H. Allen, Organizer
8:30   Introductory Remarks.
8:40 65 The Cambridge Structural Database (CSD) and its research applications in structural chemistry
- Abstract
9:20 66 Data mining of crystallographic databases as an aid to drug design
Robin Taylor - Abstract
10:00   Intermission.
10:20 67 The evolution of the Protein Data Bank
Helen M. Berman John D. Westbrook, Philip E. Bourne, Gary L. Gilliland, Judith L. Flippen-Anderson, PDB Team - Abstract
11:00 68 The Protein Data Bank (PDB) as a research tool
Philip E. Bourne John D. Westbrook, Helen M. Berman, Gary L. Gilliland, Judith L. Flippen-Anderson, PDB Team - Abstract
11:40   Lunch Break.

WEDNESDAY MORNING

Section A

Emerging Trends in Discovery Data Integration
Javits Convention Center 1E21
Mitchell A. Miller, Organizer
8:30 73 Chemical information integration: A changing perspective
Mitchell A. Miller Manish Sud, Darryl Leon - Abstract
8:50 74 A coherent view of disparate data
Paul J. Kowalczyk - Abstract
9:20 75 Integration in the 21st Century Enterprise
Thomas Blackadar Keith T. Taylor, Timothy Shay, Phil McHale - Abstract
9:50 76 Integrated high throughput workflows: Value and build vs. buy analyses
Peter E. Cohan - Abstract
10:20   Intermission.
10:30 77 Informatics integration: The range of challenges within a global pharmaceutical company illustrated with specific project examples
Richard Lawson Bryan Takasaki, Bryn Roberts - Abstract
11:00 78 Integration of chemical and biological data in discovery informatics
David S. Hartsough Daniel A Gschwend - Abstract
11:30 79 The need for scientific data annotation
Herschel J.R. Weintraub - Abstract
12:00   Lunch Break.

WEDNESDAY MORNING

Section B

Standards for Chemistry Informatics
Javits Convention Center 1E20
John Rumble Jr., Organizer
8:30 80 ANIML: Analytical information markup language for spectroscopy and chromatography data
Gary W. Kramer - Abstract
9:00 81 CatML: A catalyst markup language
François Gilardoni Alexei Yakovlev - Abstract
9:30 82 Open standards for chemical information - The IUPAC chemical identifier and data dictionary projects
Stephen E. Stein Stephen R. Heller, Dmitrii V. Tchekhovskoi - Abstract
10:00 83 Paper Withdrawn
- Abstract
10:30 84 ThermoML-new approach for thermodynamic data communications
Michael Frenkel Robert D. Chirico, Vladimir V. Diky, Qian Dong - Abstract
11:00 85 Transitioning to a structure based identification system
Peter J. Linstrom Dmitrii V. Tchekhovskoi - Abstract

WEDNESDAY MORNING

COMP - Computational and In Vitro ADME Data: What is it Worth and How to Use It?
Javits Convention Center
Peter D.J. Grootenhuis, Organizer
8:00 187 Role of predictive ADME and toxicity modeling in drug discovery
Alan G.E. Wilson - Abstract
8:45 188 Structural alerts for hepatotoxicity
William J. Egan Marco Pintore, Nadège Piclin, Han van de Waterbeemd - Abstract
9:15 189 Boosting the limits in early ADME prediction
Jacques R. Chretien - Abstract
9:45 190 Challenges in predictive ADMET: imperfect data in an imperfect world
Stephen R Johnson - Abstract
10:15 191 Classifying the mutagenicity of two diverse sets of organic compounds using Ames test data for Salmonella typhimurium TA100 and TA98
Brian E. Mattioni Peter C. Jurs, David T. Stanton - Abstract
10:45 192 Development of an in silico predictive protocol for hERG liability
Hongwu Wang Vincent Madison, Xue-Song Zhang, Steve Sorota - Abstract
11:15 193 Using targeted measurements to improve the accuracy of predictions of molecular physical properties
Robert S. DeWitte Eduard Kolovanov - Abstract
11:45 194 The failure of in vitro ADME properties to correctly determine in vivo outcomes
Daniel A. Norris Troy Bremer, Kevin Holme, Glen Leesman, Manish Sud - Abstract
12:15 195 Challenges for in silico modeling of ADME data
Terry R Stouch - Abstract

WEDNESDAY AFTERNOON

Advances in Reaction Searching
Javits Convention Center 1E20
Terry Wright, Organizer
Co-sponsored with MEDI, ORGN
1:30 94 WebReactions for fast reaction searching
James B. Hendrickson Thomas Sander - Abstract
2:00 95 Topology–based reaction classification: An important tool for the effective management of reaction information
Guenter Grethe Peter Loew, Hans Kraut, Heinz Saller, Heinz Matuszczyk - Abstract
2:30 96 A new generation of reaction indexing and searching methodologies
Lingran Chen James G Nourse, Bradley D. Christie, Burton A Leland, David L. Grier, Keith T. Taylor - Abstract
3:00 97 Uses of empirical reaction data in library planning and development
David S. Hartsough Andrew Smellie - Abstract
3:30 98 Searching and registration of multi-step reaction schemes
Keith T. Taylor Barry Peacock - Abstract
4:00 99 Classification and computer representation of enzyme reactions. Progress towards the development of MACiE
Gemma L Holliday Gail J Bartlett, Peter Murray-Rust, Janet M Thornton, John BO Mitchell - Abstract
4:30 100 Taking reaction searches beyond substructure queries: Integration with enhanced data sources
Matthew A. Kellett - Abstract
5:00 101 Reaction information discovery using CAS' SciFinder and SciFinder Scholar
Kathryn L. Brannon Roger J. Schenck, Linda S. Toler - Abstract

THURSDAY MORNING

General Papers
Javits Convention Center 1E21
Osman F. Güner, Organizer
8:30 102 Bias in blocking publications and ways to expose it
Lev Zlatkevich - Abstract
9:00 103 Model selection strategy and uncertainty analysis for thermodynamic properties of organic compounds
Xinjian Yan Qian Dong, Michael Frenkel - Abstract
9:30 104 XML for chemical information: Educational needs and examples from a student response analysis system
Daniel C. Tofan Troy A. Wolfskill, David Hanson - Abstract
10:00 105 Paper Withdrawn
- Abstract
10:30 106 Virtual screening using active set dependent optimization of dissimilarity metrics
Miklos Vargyas Zsuzsanna Szabo, Gyorgy Pirok, Ferenc Csizmadia - Abstract
11:00 107 How good is GOLD? An update on validation results, new features and current developments
J. Willem. M. Nissink Jason C. Cole, Simon J. Bowden, Robin Taylor - Abstract
11:30   Lunch Break.

 

 

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