#229 - Technical Sessions
ACS National Meeting
March 13-17, 2005
San Diego, CA
SUNDAY MORNING
Technical Intelligence Convention Center 33A |
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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 |
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Terry Wright, Organizer co-sponsored with SCHB |
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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 |
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Philip Barnett, Organizer co-sponsored with YCC |
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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 |
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Christopher A. Lipinski, Tudor I. Oprea, Organizers; Tudor I. Oprea, Presiding co-sponsored with COMP |
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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 |
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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 |
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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 |
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49 |
Estimation of estrogen receptor binding affinity using theoretical molecular descriptors Denise Mills Subhash C. Basak, Douglas M. Hawkins - Abstract |
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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 |
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51 |
Application of rough set theory to structure-activity relationships Joachim Petit Gerald M Maggiora - Abstract |
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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 |
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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 |
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58 |
NMR spectral invariants as numerical descriptors for diastereomers and enantiomers Ramanathan Natarajan Subhash C. Basak - Abstract |
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59 |
Partition of solvents–co-solvents of nanotubes: Proteins and cyclopyranoses Francisco Torrens - Abstract |
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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 |
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61 |
Prediction of blood: Brain penetration of chemicals using computed molecular descriptors Christian T Matson Subhash C. Basak, Lester R. Drewes - Abstract |
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62 |
How to find the best computational chemistry method using cheminformatics Tulay Ercanli Donald B. Boyd - Abstract |
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63 |
Scaffold hopping and virtual screening using similarity search and bioisosteric replacement Guyan Liang Isabelle Morize - Abstract |
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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 |
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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 |
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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 |
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Osman F. Güner, Organizer co-sponsored with COMP, MEDI, and TOXI |
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65 |
Beyond the ADME challenge: Integration of experimental and in silico approaches Jacques R. Chretien Marco Pintore, Nadege Piclin - Abstract |
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66 |
Beyond the LFER paradigm: Harnessing atomic descriptors and artificial neural networks to predict pKa Robert Fraczkiewicz Boyd Steere, Michael B. Bolger - Abstract |
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67 |
Building a computational platform for predicting toxicity Julie E. Penzotti Gregory A. Landrum, Santosh Putta - Abstract |
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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 |
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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 |
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Mitchell A. Miller, Organizer | ||
8:55 | Introductory Remarks | |
70 |
CAMS: A high-throughput compound archive management system Robert D. Feinstein - Abstract |
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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 |
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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 |
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Osman F. Güner, Organizer co-sponsored with COMP, MEDI, and TOXI |
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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 |
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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 |
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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 |