#229 - Technical Sessions

ACS National Meeting
March 13-17, 2005
San Diego, CA

SUNDAY MORNING

Technical Intelligence
Convention Center 33A
Anthony J. Trippe, Organizer
8:00 1 The importance of being Ernest: Why gathering and cleaning all the relevant data matters for patent analysis
Anthony J. Trippe - Abstract
8:30 2 Patent analysis: The technical intelligence professional’s adjustable spanner
Robert A Stembridge- Abstract
9:00 3 Technology oriented competitive intelligence: A primer
Bruce Mason - Abstract
9:30 4 Rapid technology intelligence process
Alan L. Porter - Abstract
10:00   Intermission
10:15 5 PatGen DB: A consolidated genetic patent database platform
Richard JD Rouse - Abstract
10:45 6 Globalization trends measured via patent analysis
Anthony F. Breitzman Sr. - Abstract
11:15 7 Assembling the information mosaic
Donald Walter - Abstract
11:45 8 Analyzing and presenting chemical structural information in support of competitor or technology assessment
Kerry G. Stanley - Abstract

SUNDAY AFTERNOON

Session A

Informatics Challenges for Startups
Convention Center 33A
Terry Wright, Organizer
co-sponsored with SCHB
1:25   Introductory Remarks
1:30 9 Start-up companies and chemical informatics: A professional service provider's perspective
Robert D. Feinstein - Abstract
1:55 10 Developing an hepatotoxicity database
James Kelly - Abstract
2:20 11 Battling the data avalanche: A chemical data management solution for the start-up company
Antony Williams - Abstract
2:45 12 Integrating ISIS/Host RCG databases with other applications
Mark Runyan Richard Sandstrom, Julie Myhre, Alex Tulinsky, Ambrogio Oliva - Abstract
3:10   Intermission
3:20 13 Capturing and aggregating large-scale discovery data in a start-up environment
Susan M. Baxter Jacquelyn Fetrow, Stephanie J. Reisinger - Abstract
3:45 14 Mobilizing published data to make informed drug discovery decisions
Russ Hillard - Abstract
4:10 15 The Vault, ArQule’s dry compound archive
Rebecca J. Carazza - Abstract
4:35 16 Extracting knowledge and delivering data: From the analytical laboratory to the chemist's desktop using web-enabled technologies
Antony John Williams - Abstract

SUNDAY AFTERNOON

Session B

Careers in Chemical Information
Convention Center 33B
Philip Barnett, Organizer
co-sponsored with YCC
1:00 17 What do they want from me? A chemistry librarian explores liaison needs and desires
Beth Thomsett-Scott - Abstract
1:25 18 Opportunity knocks: Chemical information careers in industry
David A. Breiner - Abstract
1:50 19 From lab chemist to patent searcher: Why, what, and how
Randall K. Ward - Abstract
2:15 20 Chemical information careers at U.S. GOCO research laboratories
Diane M. Kozelka - Abstract
2:40 21 Chemical information in not-for-profit nirvana
Anne T. O'Brien - Abstract
3:05 22 So you are thinking of becoming an online information entrepreneur
Alan Engel - Abstract
3:30 23 Careers in science writing and publishing
Lynne Friedmann - Abstract
3:55 24 Career opportunities in computational chemistry and computer-assisted drug design
J. Phillip Bowen - Abstract

MONDAY

Session A

Safe Exchange of Chemical Information: Can Relevant Chemical Information be Exchanged Without Disclosing Chemical Structures?
Convention Center 33A
Christopher A. Lipinski, Tudor I. Oprea, Organizers; Tudor I. Oprea, Presiding
co-sponsored with COMP
8:30   Introductory Remarks
8:40 25 Sharing chemical information without sharing chemical structure
Robert S. Pearlman Lingling Shen, Karl M. Smith, Brian B. Masek - Abstract
9:10 26 How to reveal without revealing
Ruben Abagyan Eugene Raush, Levon Budagyan - Abstract
9:40 27 Reverse engineering chemical structures from molecular descriptors: How many solutions?
Jean-Loup Faulon William M. Brown, Shawn Martin - Abstract
10:10 28 Possibilities for transfer of relevant data without revealing structural information
Omoshile O. Clement Osman F. Güner - Abstract
10:40   Intermission
11:00 29 Screens as a secure descriptor of chemistry space
Nikolay Osadchiy Sergey Trepalin - Abstract
11:30 30 Why relevant chemical information cannot be exchanged without disclosing structures
Vladimir V. Poroikov Dmitry Filimonov - Abstract
12:00 31 Are topomers a useful representation for “safe exchange of chemical information”?
Richard D. Cramer - Abstract
12:30   Lunch
2:00   Introductory Remarks
2:20 40 Secure statistical analyses on distributed databases
S. Stanley Young Alan Karr, Ashish P. Sanil - Abstract
2:40 41 Encoding molecular structures as ranks of models: A new, secure way for sharing chemical data and development of ADME/T models
Igor V. Tetko - Abstract
3:10   Panel Discussion

MONDAY

The Future of Scientific Publishing
Convention Center 33B
Guenter Grethe, Organizer
8:00   Introductory Remarks
8:05 32 The perfect storm: Electronic publishing and the Internet
Stephen R. Heller - Abstract
8:35 33 Scientific and technological data in society
René Deplanque - Abstract
9:05 34 Open access and the Chemical Semantic Web
Peter Murray-Rust Henry S. Rzepa - Abstract
9:35 35 RDF-based molecular relationships, the Semantic Web and the future of scientific publishing
Henry S. Rzepa Omer Casher, Peter Murray-Rust - Abstract
10:05 36 Movement toward open access: Why new models of research communication are inevitable
Ann J. Wolpert - Abstract
10:35 37 Open access and the BERLIN DECLARATION: The MPG strategy
Robert Schlögl Theresa Velden - Abstract
11:05 38 Open reader access, a better business model? A view from the STM-Association
Pieter Bolman - Abstract
11:35 39 Springer Open Choice: evolution, not revolution
Derk Haank - Abstract
2:30 44 Chemistry journals: A modest proposal
Steven M. Bachrach - Abstract
3:00 45 Open access publication: One editor’s perspective
Lawrence J. Marnett - Abstract

MONDAY EVENING

Sci-Mix Poster Session
Convention Center Sails Pavilion
Terry Wright, Organizer
8:00pm 57 Mutagen/non-mutagen classification of congeneric and diverse sets of chemicals using computed molecular descriptors: A hierarchical approach
Denise Mills Subhash C. Basak, Douglas M. Hawkins, Brian D. Gute - Abstract
48 Aqueous solubility prediction using 7,000 compounds
Paulius J. Jurgutis Andrius Sazonovas, Pranas Japertas - Abstract
49 Estimation of estrogen receptor binding affinity using theoretical molecular descriptors
Denise Mills Subhash C. Basak, Douglas M. Hawkins - Abstract
50 Alchemist Club at Missouri Western State College
Janessa M Hovey Jessica M McKinzie, Cindy M Peters, LeeAnn M Schuster, Alexa Cook, Shellney A Oehlert, Michael B Mears - Abstract
51 Application of rough set theory to structure-activity relationships
Joachim Petit Gerald M Maggiora - Abstract
8:30 52 Canonicalized systematic nomenclature in chemoinformatics
Jeremy J Yang - Abstract
9:00 53 Data publication @ source via the open archive initiative
Simon J. Coles Jeremy G Frey, Michael B. Hursthouse, Leslie A Carr, Christopher J Gutteridge - Abstract
9:30 54 Designing libraries from HTS data: Hot fragments and activity models
Carolyn M. Barker James E Mills - Abstract
47 Practical use of scientific and engineering information at United Technologies and Hamilton Sundstrand
Suzanne Cristina - Abstract
10:45 56 MGE: A model generating engine and its applications
Sabine Schefzick Mary Bradley - Abstract
96 Comparative pharmacophore modeling of organic anion transporting polypeptides: a meta-analysis of rat Oatp1a1, human OATP1A2 and OATP1B1
Cheng Chang Sandy Pang, S Ekins, Peter Swaan - Abstract
58 NMR spectral invariants as numerical descriptors for diastereomers and enantiomers
Ramanathan Natarajan Subhash C. Basak - Abstract
59 Partition of solvents–co-solvents of nanotubes: Proteins and cyclopyranoses
Francisco Torrens - Abstract
60 Prediction of biologic partition coefficients and binding affinities using QSAR models
Denise Mills Moiz M. Mumtaz, Hisham A. El-Masri, Douglas M. Hawkins, Subhash C. Basak - Abstract
61 Prediction of blood: Brain penetration of chemicals using computed molecular descriptors
Christian T Matson Subhash C. Basak, Lester R. Drewes - Abstract
62 How to find the best computational chemistry method using cheminformatics
Tulay Ercanli Donald B. Boyd - Abstract
63 Scaffold hopping and virtual screening using similarity search and bioisosteric replacement
Guyan Liang Isabelle Morize - Abstract
64 QSTR models of juvenile hormone mimetic compounds for Culex pipiens larvae
Jessica J. Kraker Douglas M. Hawkins, Denise Mills, Ramanathan Natarajan, Subhash C. Basak - Abstract
71 SeQuence IDentification: A peptide sequencing algorithm based on gas-phase peptide fragmentation patterns in tandem mass spectrometry
Li Ji Joseph Triscari, Yingying Huang, George Tseng, Shinsheng Yuan, Ljiljana Pasa-Tolic, Mary S Lipton, Richard D. Smith, Vicki H Wysocki - Abstract
10:15 55 Hierarchical quantitative structure-toxicity relationship (Hi-QSTR) modeling of aquatic toxicity and mutagenicity
Denise Mills Subhash C. Basak, Brian D. Gute - Abstract

TUESDAY MORNING

Section A

ADME/tox Informatics
Convention Center 33A
Osman F. Güner, Organizer
co-sponsored with COMP, MEDI, and TOXI
65 Beyond the ADME challenge: Integration of experimental and in silico approaches
Jacques R. Chretien Marco Pintore, Nadege Piclin - Abstract
66 Beyond the LFER paradigm: Harnessing atomic descriptors and artificial neural networks to predict pKa
Robert Fraczkiewicz Boyd Steere, Michael B. Bolger - Abstract
67 Building a computational platform for predicting toxicity
Julie E. Penzotti Gregory A. Landrum, Santosh Putta - Abstract
68 Making FDA toxicity data available to the public: FDA ToxML database for genetic toxicity
Kirk B. Arvidson Julie Mayer, Michelle L. Twaroski, R. Daniel Benz, Edwin J. Matthews, Naomi L. Kruhlak, Mitchell A. Cheeseman, Chihae Yang - Abstract
69 Strategic assessment of domain applicability of QSAR models
Grace Patlewicz Chihae Yang, Glenn J. Myatt, Kevin Cross, Paul E. Blower - Abstract

TUESDAY MORNING

Section B

Informatics and High Throughput Experimentation
Convention Center 33B
Mitchell A. Miller, Organizer
8:55   Introductory Remarks
70 CAMS: A high-throughput compound archive management system
Robert D. Feinstein - Abstract
71 SeQuence IDentification: A peptide sequencing algorithm based on gas-phase peptide fragmentation patterns in tandem mass spectrometry
Li Ji Joseph Triscari, Yingying Huang, George Tseng, Shinsheng Yuan, Ljiljana Pasa-Tolic, Mary S Lipton, Richard D. Smith, Vicki H Wysocki - Abstract
8:30 72 Progressable hit identification from HTS data: An integrated informatics solution
Mark A. Hermsmeier - Abstract
10:00   Intermission
9:00 73 Triple store databases and their role in high throughput, automated, extensible data analysis
Jeremy G Frey Kieron R Taylor, Robert J Gledhill, Jonathan W Essex - Abstract
9:30 74 Informatics implementation in ExxonMobil Chemical Company
Robert J Wittenbrink Michael E. Lacey, Gregg J. Howsmon, Dave A. Stachelczyk - Abstract
10:00 75 Designing test plates with maximal information content and diversity for the development of library protocols
Jean E. Patterson Ying Zhang, Andrew Smellie, Daming Li, David S. Hartsough, Libing Yu, Carmen M. Baldino - Abstract

WEDNESDAY MORNING

Section A

ADME/tox Informatics
Convention Center 33A
Osman F. Güner, Organizer
co-sponsored with COMP, MEDI, and TOXI
9:00 89 Solubility and permeability in oral absorption: Prediction success depends on chemistry structure
Christopher A. Lipinski - Abstract
9:30 90 Pharmaceutical decision making using LeadDecisionTM
Barry J. Wythoff - Abstract
10:00 91 High-throughput hERG models derived from a high-quality training set
Mark Seierstad Dimitris K. Agrafiotis, Christophe Buyck - Abstract
10:30 92 Prioritizing hit series when hERG is inherent
David Patterson Barbara Wible - Abstract
11:00 93 Substructural analysis of toxicological databases
Hugo O. Villar Mark R. Hansen, Jason Hodges, Robin Friedman - Abstract
11:30 94 QSPR Studies of PBDEs
Paul G. Seybold Matthew J O'Malley - Abstract

WEDNESDAY MORNING

Section B

General Papers
Convention Center 33B
Terry Wright, Organizer
9:00 95 Application of virtual screening technologies on discovery of factor Xa inhibitors
Guyan Liang Isabelle Morize - Abstract
9:25 96 Comparative pharmacophore modeling of organic anion transporting polypeptides: a meta-analysis of rat Oatp1a1, human OATP1A2 and OATP1B1
Cheng Chang Sandy Pang, S Ekins, Peter Swaan - Abstract
9:50 97 Integrated approaches to informatics: bayer healthcare pharmacophore informatics platform, part 1: document handling, project support and portfolio management
William J. Scott Stefan Weigand, Peter G. Nell, Stephan-Nicholas Wirtz, Emanuel Lohrmann, Roger-Michael Brunne, Joachim Mittendorf - Abstract
10:15 98 Integrated approaches to informatics: Bayer HealthCare Pharmacophore Informatics Platform, Part 2: Data integration, analysis and visualization
Peter G. Nell Michael Haerter, Roger-Michael Brunne, William J. Scott, Stefan Mundt, Andreas Goeller, Jill Wood, Florian Reiche, Martin Ruppelt, Joachim Mittendorf - Abstract
10:40 99 LigandScout: Interactive automated pharmacophore model generation from ligand-target complexes
Gerhard Wolber Thierry Langer - Abstract
11:05 100 Virtual screening of combinatorial libraries for asymmetric catalysis
Jonathan D. Hirst - Abstract

THURSDAY MORNING

General Papers
Convention Center 33A
Terry Wright, Organizer
9:00 107 Chemical information instruction, 1984–2004: who is leading the charge?
Jeremy R Garritano F. Bartow Culp - Abstract
9:30 108 Chemistry meets marine biology: Where is the literature indexed?
Charles F. Huber James W. Markham - Abstract
10:00 109 Creating a current awareness web page on complexity theory, life sciences, information theory, and entropy
Suzanne Fedunok - Abstract
10:30 110 GPCR KnowledgeBase: From sequences to ligands
Ah Wing E. Chan Bissan Al-Lazikani, Ian Carruthers, Richard Cox, Scott Dann, Mark Davies, David Michalovich, John P. Overington - Abstract
11:00 111 New web services of public small-molecule databases, tools, and identifiers
Marc C. Nicklaus Markus Sitzmann, Wolf-Dietrich Ihlenfeldt - Abstract
11:30 112 Open Archive publication of scientific data: How ²crystalloinformatics² can enable chemoinformatics
Simon J. Coles - Abstract
12:00   Lunch Break