#228 - Technical Sessions
ACS National Meeting
August 22-26, 2004
Philadelphia, PA
SUNDAY MORNING
Session A
|
Scholarly Publishing: Initiatives and Electronic Publishing Pennsylvania Convention Center 110 A/B |
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|---|---|---|
| Erja Kajosalo, Leah R. Solla, Organizers; Leah R. Solla, Presiding | ||
| 8:30 | Introductory Remarks | |
| 8:35 | 1 |
Where we've come from and where we're going Lorrin Garson - Abstract |
| 9:00 | 2 |
State of electronic publishing today: Tools, trends, and technology Barry Bealer- Abstract |
| 9:25 | 3 |
Journal of Chemical Education Digital Library Jon L. Holmes J.W. Moore - Abstract |
| 9:50 | 4 |
Document acquisition: Lessons learned in providing the ChemPort linking service Stephen A. Renner - Abstract |
| 10:15 | 5 |
Twenty-five-year trends in information seeking and reading patterns of chemists Donald W. King Carol Tenopir - Abstract |
| 10:40 | 6 |
Chemists on-line: Analysis of usage statistics and referral URLs of ACS electronic journals Leah R. Solla Philip M. Davis - Abstract |
| 11:05 | 7 |
SPARC: Model projects and strategies for changing the scholarly communication system Julia C. Blixrud - Abstract |
| 11:30 | 8 |
Results of survey: Academic efforts to address the scholarly communications crisis Randall K. Ward David J. Michaelis, Robert Murdoch, Brian Roberts, Julia C. Blixrud - Abstract |
| 11:55 | Concluding Remarks | |
SUNDAY MORNING
Session B
|
Forging Leadership Pathways for Women in Science Pennsylvania Convention Center 107B |
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|---|---|---|
| Pamela J. Scott, Eileen Shanbrom, Helen Yun, Organizers | ||
| 8:30 | Introductory Remarks | |
| 8:45 | 9 |
Change as opportunity Grace Baysinger - Abstract |
| 9:15 | 10 |
New latitude and attitude in the information industry Suzan Brown - Abstract |
| 9:45 | 11 |
The degree is only the first step in reaching for the stars Lori Kumar - Abstract |
| 10:15 | 12 |
Allowing serendipity in your career planning Tracy C. Williamson - Abstract |
| 10:45 | 13 |
Chemistry: A solid foundation for alternative careers Janice L. Fleming - Abstract |
| 11:15 | Concluding Remarks | |
SUNDAY AFTERNOON
Session A
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Scholarly Publishing: Challenges for Peer Review in the Digital World Pennsylvania Convention Center 110 A/B |
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|---|---|---|
| David P Martinsen, Organizer & Presiding | ||
| 1:55 | Introductory Remarks | |
| 2:00 | 14 |
Can editorial peer review survive in a digital environment? Ann C. Weller - Abstract |
| 2:30 | 15 |
Peer review in the Open Access era Stevan Harnad - Abstract |
| 3:00 | 16 |
Peer review is the worst form of manuscript assessment except for all the other forms that have been tried Wendy A Warr - Abstract |
| 3:30 | 17 |
Scientific quality assurance by interactive peer review and public discussion Ulrich Pöschl Kenneth S. Carslaw, Thomas Koop, Rolf Sander, William T. Sturges, Jonathan P. D. Abbatt, John T. Jayne, Douglas R. Worsnop - Abstract |
| 4:00 | 18 |
An insider's view of peer review and publishing on the web Carol Carr - Abstract |
| 4:30 | Panel Discussion | |
SUNDAY AFTERNOON
Session B
|
Emerging Technologies in Chemical Information Pennsylvania Convention Center 107B |
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|---|---|---|
| Suresh B. Singh, Organizer & Presiding | ||
| 1:25 | Introductory Remarks | |
| 1:30 | 19 |
Comprehensive sampling of diverse chemistry space: A key driver for primary screening libraries Ying Zhang Jean Patterson, Libing Yu, Carmen M. Baldino - Abstract |
| 2:00 | 20 |
Modeling a business process in drug discovery with WebSphere Business Integration Modeler to assist solutions development Jean Wang Jay Zhao - Abstract |
| 2:30 | 21 |
MS5 – A general interface to ADME and search results Matthew J. Walker Richard D. Hull, Suresh B. Singh, Robert P. Sheridan, J. Christopher Culberson - Abstract |
| 3:00 | 22 |
Dealing with the concepts of “chemical compound” vs. “chemical structure” Robert S. Pearlman Yubin Wu, Karl M. Smith, Brian B. Masek - Abstract |
| 3:30 | 23 |
Tapping into the InnoCentive global solver community to obtain innovative solutions for R&D Poonam Narula Yi Shi, Peter Lohse, Eugene Ivanov, Jill Panetta - Abstract |
| 4:00 | 24 |
Screening molecules for their drug-like index Amiram Goldblum Anwar Rayan, Andrea Scaiewicz, Inbal Geva-Dotan, Dinorah Barasch - Abstract |
| 4:30 | 25 |
A self-organizing algorithm for generating biologically active conformations Sergei Izrailev Huafeng Xu, Dimitris K. Agrafiotis - Abstract |
MONDAY MORNING
|
Scholarly Publishing: Perspectives on Open Access Pennsylvania Convention Center 110 A/B |
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|---|---|---|
| Bill Town, Andrea Twiss-Brooks, Organizers; Andrea Twiss-Brooks, Presiding | ||
| 8:30 | Introductory Remarks | |
| 8:35 | 26 |
Open Access publishing: An overview Bill Town - Abstract |
| 9:00 | 27 |
Open Access publishing: The promise and the reality for libraries Michael Leach - Abstract |
| 9:30 | 28 |
How Open Access will affect the small society publisher Sarah Cooney - Abstract |
| 10:00 | Intermission | |
| 10:15 | 29 |
Open Access and scholarly publishing Peter S Gregory Robert Parker - Abstract |
| 10:30 | 30 |
Open Access: Early stages of clinical trials Robert D. Bovenschulte - Abstract |
| 10:45 | 31 |
Elsevier: A commercial publisher's perspectives on Open Access Karen Hunter - Abstract |
| 10:00 | Lunchbox Forum: Current issues in open access and peer review in scientific publishing | |
MONDAY AFTERNOON
Section A
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Graduate Education in Chemical Informatics: Needs and Opportunities Pennsylvania Convention Center 106 A/B |
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|---|---|---|
| Gary D. Wiggins, Organizer | ||
| 1:15 | 37 |
Cheminformatics' role in the pharmaceutical industry Randal Chen - Abstract |
| 1:45 | 38 |
Masters level training in chem(o)informatics in the UK Peter Willett, Helen Cooke - Abstract |
| 2:15 | 39 |
Chemical informatics and bioinformatics programs at Indiana University Gary D. Wiggins - Abstract |
MONDAY AFTERNOON
Section B
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Integration of Analytical and Experimental Data into Enterprise-Wide Systems Pennsylvania Convention Center 106 A/B |
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|---|---|---|
| Laurel A. Harmon, Organizer | ||
| 3:00 | 40 |
Advances in enterprise-wide management of spectral data Marie Scandone Gregory M. Banik, Deborah Kernan, Victoria Rafalovsky - Abstract |
| 3:30 | 41 |
AQUIRE: ArQule's united repository and information exchange system Rojnuckarin Atipat Sergio H. Rotstein - Abstract |
MONDAY EVENING
|
Sci-Mix Poster Session Pennsylvania Convention Center Exhibit Hall c, |
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|---|---|---|
| Osman F. Güner, Organizer | ||
| 51 |
Separation and determination of urea and methyl carbamate by reversed phase high performance liquid chromatography Fulin Mao, Tinghua` Wu, Ya Liu, Zhuoqun Zheng, Qineng Zhang, Fei Chen - Abstract |
|
| 21 |
MS5 – A general interface to ADME and search results Matthew J. Walker Richard D. Hull, Suresh B. Singh, Robert P. Sheridan, J. Christopher Culberson - Abstract |
|
| 42 |
Molecular docking using ArgusLab: An efficient shape-based search algorithm and an enhanced XScore scoring function Mark A. Thompson - Abstract |
|
| 43 |
Write new books or buy/translate famous books in developing countries? Stefan Perisanu - Abstract |
|
| 44 |
Development of protein moment descriptors and pH-dependent descriptors for prediction of protein affinity in hydrophobic interaction chromatography systems Qiong Luo Asif Ladiwala, Dechuan Zhuang, N Sukumar, Curt M Breneman, Steve M. Cramer - Abstract |
|
| 45 |
Building classification models for DMSO solubility: Comparison of five methods Jing Lu Gregory A. Bakken - Abstract |
|
| 46 |
Docking studies on hERG model Anna Maria Capelli Aldo Feriani, Frank E Blaney, Diego Dal Ben, Giovanna Tedesco, Alfonso Pozzan - Abstract |
|
| 47 |
LCOLI: Efficient generation of diverse combinatorial libraries Rong Chen, Alan Long - Abstract |
|
| 48 |
Science literacy and information literacy in a middle school Jennifer E. Lewis Troy D. Sadler, Teresa Eckart, Katherine M. Whitley - Abstract |
|
| 8 |
Results of survey: Academic efforts to address the scholarly communications crisis Randall K. Ward David J. Michaelis, Robert Murdoch, Brian Roberts, Julia C. Blixrud - Abstract |
|
| 50 |
Dock odysseys. II. The evaluation of AutoDock program and its comparison with other docking programs Zengjian Hu Shaomeng Wang, William M. Southerland - Abstract |
|
| 92 |
Reducing CYP-2 liabilities using pharmacophore hypotheses derived from protein structures and inhibitors Litai Zhang Akbar Nayeem - Abstract |
|
| 68 |
Developing the better mousetrap: Creating chemistry course and subject guides in a content management system Teri M. Vogel - Abstract |
|
| 69 |
Experiments in teaching information skills to chemical and engineering students Erja Kajosalo - Abstract |
|
| 70 |
Printed Beilstein Handbook: An enduring resource in organic chemistry Philip Barnett - Abstract |
|
| 71 |
Printed Beilstein Handbook: An enduring resource in organic chemistry Andrea Twiss-Brooks - Abstract |
|
| 76 |
Automating and improving virtual screening of large compound databases Niu Huang John Irwin, Chakrapani Kalyanaraman, Brian Shoichet, Matthew P Jacobson - Abstract |
|
| 79 |
Improving the workflow and accuracy of in silico ADME/Tox prediction Gregory M. Banik Michelle D'Souza - Abstract |
|
| 84 |
From gene to lead: In silico warfare on the West Nile virus Luke S. Fisher Dana Haley-Vicente, Anne Marie Quinn - Abstract |
|
| 87 |
SARtree: A new method for analyzing and visualizing the results from virtual and experimental screening of large complex chemical libraries Donovan N. Chin Anuj Patel, R. Aldrin Denny, Juswinder Singh - Abstract |
|
| 49 |
Dock odysseys. I. The creation of 3-D searchable small molecule databases with consideration of molecular chirality Zengjian Hu, William M. Southerland - Abstract |
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TUESDAY MORNING
|
Herman Skolnik Award Symposium Pennsylvania Convention Center 110 A/B |
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|---|---|---|
| A Peter Johnson, Organizer | ||
| 8:15 | Introductory Remarks | |
| 8:30 | 52 |
From synthesis planning to combinatorial chemistry: Applications of the LHASA suite Alan Long Rong Chen, Craig A. Marby, Alexander P. Sukharevsky, Keith Ohm - Abstract |
| 9:00 | 53 |
Models for computer reasoning under uncertainty Philip N. Judson - Abstract |
| 9:30 | 54 |
Electronic documents in chemistry, from ChemDraw 1.0 to present Stewart D. Rubenstein - Abstract |
| 10:00 | Intermission | |
| 10:15 | 55 |
A novel method for optimizing subgraph isomorphism algorithms such that 2-D stereochemical descriptors are efficiently processed in a molecule or reaction retrieval system Anthony P Cook A Peter Johnson, Daniel G Thomas - Abstract |
| 10:45 | 56 |
Strategies and challenges in predictive toxicology Glenn J. Myatt Paul E. Blower, Kevin P. Cross, Wayne P. Johnson, Chihae Yang - Abstract |
| 11:15 | 57 |
Virtual screening and similarity searching using binary kernel discrimination Peter Willett - Abstract |
| 11:45 | Intermission | |
TUESDAY AFTERNOON
|
Posters on Chemical Information Instruction Pennsylvania Convention Center 106 A/B |
||
|---|---|---|
| Erja Kajosalo, Organizer | ||
| 1:30 | 71 |
Publishing in the Chemical Information Instructor feature of the Journal of Chemical Education Andrea Twiss-Brooks - Abstract |
| 70 |
Printed Beilstein Handbook: An enduring resource in organic chemistry Philip Barnett - Abstract |
|
| 69 |
Experiments in teaching information skills to chemical and engineering students Erja Kajosalo - Abstract |
|
| 68 |
Developing the better mousetrap: Creating chemistry course and subject guides in a content management system Teri M. Vogel - Abstract |
|
| 67 |
Balancing theory and practice in chemical information instruction Charles F. Huber - Abstract |
|
| 66 |
Using poster sessions in a chemical information course F. Bartow Culp - Abstract |
|
| 65 |
Team Green: An integrated approach to teaching analytical chemistry and chemical literacy Mary Ellen Teasdale Anita I. Zvaigzne - Abstract |
|
| 64 |
Library and database assignments for undergraduate chemistry majors Ann D. Bolek - Abstract |
|
| 63 |
Information literacy for the physical scientist Leah R. Solla - Abstract |
|
| 62 |
Chemical information instruction in an industrial environment Catherine Lyons Misner - Abstract |
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WEDNESDAY MORNING
|
Advances in Virtual High-Throughput Screening Pennsylvania Convention Center 110 A/B |
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|---|---|---|
| Osman F. Güner, Organizer; Marguerita Lim Wilby, Presiding | ||
| 8:20 | Introductory Remarks | |
| 8:30 | 72 |
Kinases, homology modeling, and high throughput docking David J. Diller - Abstract |
| 9:00 | 73 |
Virtual screening for kinase inhibitors Paul D. Lyne - Abstract |
| 9:30 | 74 |
EA-Inventor: Using vHTS scoring functions for de novo design Robert S. Pearlman Karl M. Smith - Abstract |
| 10:00 | 75 |
High-throughput molecular docking for lead discovery Diane Joseph-McCarthy Juan C. Alvarez - Abstract |
| 10:30 | 76 |
Automating and improving virtual screening of large compound databases Niu Huang John Irwin, Chakrapani Kalyanaraman, Brian Shoichet, Matthew P Jacobson - Abstract |
| 11:00 | 77 |
Navigating high-throughput docking results Keana Scott Noel Southall, Trung Nguyen, Dr Ajay - Abstract |
THURSDAY MORNING
|
Advances in Virtual High-Throughput Screening Pennsylvania Convention Center 110 A/B |
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|---|---|---|
| Osman F. Güner, Organizer; Marguerita Lim Wilby, Presiding | ||
| 8:30 | 85 |
Automation and deployment of virtual screening to the discovery organization Robert D Brown Andrei Caracoti, Rahim Lila - Abstract |
| 9:00 | 86 |
Ultra-high throughput vHTS with neural networks Victor S. Lobanov - Abstract |
| 9:30 | 87 |
SARtree: A new method for analyzing and visualizing the results from virtual and experimental screening of large complex chemical libraries Donovan N. Chin Anuj Patel, R. Aldrin Denny, Juswinder Singh - Abstract |
| 10:00 | 88 |
Searching the impossible: Feature trees in fragment space Marcus Gastreich Sally Ann Hindle, Christian Lemmen - Abstract |
| 10:30 | 89 |
Fast and accurate coarse-grained estimate of small molecule binding free energies JP Wery Jun Shimada, Alexey V. Ishchenko, Kam Jim, David J. Lawson, Peter R. Lindblom, Guosheng Wu - Abstract |
| 11:00 | 90 |
Building predictive models from high-throughput screening data Paul E. Blower Kevin P. Cross, Glenn J. Myatt, Chihae Yang - Abstract |
| 11:30 | Lunch Break | |
THURSDAY AFTERNOON
|
General Papers Pennsylvania Convention Center 110 A/B |
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|---|---|---|
| Osman F. Güner, Organizer | ||
| 2:30 | 94 |
Compound optimization tools: Designed by the scientists for the scientists Uwe Geissler Manish Sud - Abstract |
| 3:00 | 95 |
HierS: Hierarchical scaffold clustering Steven J. Wilkens Jeff J. Janes, Andrew I. Su - Abstract |
| 3:30 | 96 |
Data handling in the NIST Chemistry WebBook Peter J. Linstrom - Abstract |
| 4:00 | 97 |
TraX: An integrated system for drug discovery workflow scheduling and tracking Daniel A Gschwend Rebecca J. Carazza, Sergio H. Rotstein - Abstract |
| 4:30 | 98 |
MapMaker: An integrated compound library design tool Daming Li Sergio H. Rotstein - Abstract |
