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#219 Technical Program

ACS Chemical Information Division (CINF)
Spring, 2000 ACS National Meeting
San Fransisco, CA (March 26-30)


Experimental, computational, and informatics challenges of ADME/Tox in early stage drug discovery

O.F. Güner, Organizer, Presiding
9:00   Introductory Remarks
9:05 1 Combining ADMET in silico, in vitro, and in vivo for drug discovery.
P. D. J. Grootenhuis, J. Penzotti, J. Miller, R. Xu, D. Kassel Abstract
9:35 2 Quantitative structure and physicochemical property based scoring scheme to evaluate druglikeness of small organic compounds.
A. K. Ghose, V. N. Viswanadhan, J. J. Wendoloski Abstract
10:05 3 Computational strategies and methods for building drug-like libraries.
T. Mitchell, J. Holland, J. Woods
Abstract - PPT
10:35 4 Design of Lead-like Combinatorial Libraries.
S. J. Teague, A. Davis Abstract
11:05 5 Using LeadScopeTM for exploring large sets of toxicology data.
P. E. Blower, K. P. Cross, W. P. Johnson, G. J. Myatt, G. Robert Abstract - PDF
12:00   Lunch Break
1:30 6 Fast Computational Filters for Predicting ADME/Tox.
J. Sadowski Abstract
2:00 7 Computational models for the prediction of pharmacokinetic properties at Pharmacopeia, Inc.
W. J. Egan, K. M. Merz, Jr Abstract - PDF
2:30 8 Computational modeling and prediction of human intestinal absorption and blood-brain barrier penetration.
J. Q. Wu Abstract
3:00 9 Predictive Modeling of Cytochrome P450 Mediated Drug Metabolism.
T. Ewing, J. Wu, J. P. Kocher, K. Korzekwa Abstract
3:30 10 Blood levels of compounds: Structure property relationships.
D. J. Russell Abstract
4:00 11 Structure-Based Computational Models of Cellular Permeability.
J. T. Goodwin, B. Mao, T. J. Vidmar, P. S. Burton, R. A. Conradi


Chemical information in the 21st Century
R. Snyder, Organizer, Presiding


Introductory Remarks


Moving toward a new digital environment.
R. J. Massie Abstract


Journal publishing at the ACS in the second millennium.
R. E. Youngen, L. R. Garson, S. Barclay Abstract
9:05 14 Managing and Utilizing Chemical/Biological Data in the Age of Combinatorial Chemistry/High Throughput Screening.
J. J. Baldwin Abstract
9:35 15 The Evolution from Journal Article to Knowledge Base.
P. Jackson Abstract - PPT


Information Management as a Platform Supporting Pharmaceutical Discovery.
J. P. McAlister Abstract
10:35 17 Mining the Discovery Data Mountain.
D. Jackson Abstract
11:05 18 The Discovery Informatics Framework: delivering the integration promise
P. Rougeau PPT
11:35 19

Panel Discussion
R. W. Snyder


Section A

Experimental, computational, and informatics challenges of ADME/Tox in early stage drug discovery
3. Plenary Session
O.F. Guner, Organizer, Presiding


Introductory Remarks
1:05 20 Changes in the Profiles of Drug Properties: An Experimental, Computational, and Informatics Perspective.
C. A. Lipinski Abstract
1:50 21 Bioavailability consideration in drug design.
J. J. Baldwin Abstract
2:25 22 e-DDI: The Virtual Discovery-Development Interface.
D. E. Johnson Abstract
3:00 23 Changing the paradigm to reduce drug-candidate attrition: A toxicology perspective.
S. K. Durham Abstract - PDF
3:35 24 Role of informatics and computational tools in optimizing ADME/Tox properties. M. A. Murcko Abstract


Section B 

Division/Society Meetings
W. Town, Presiding
4:30   Open Meeting:. Committees on Publications and Chemical Abstracts Service


Sci-Mix Poster Session
A. H. Berks, Organizer, Presiding
7:00 PM - 9:00 PM
25 Beyond the Molecular Structural Reaction Search
H. W. Yun Abstract
26 Data transfer routine for spreadsheet software.
P. M. Koussiafes Abstract
 27 Silicon oxidation reaction details: Searching for resources.
S. Ota Abstract


Section A

Chemical Information Needs at the Graduate Level
G. Baysinger, Organizer, Presiding
8:25   Introductory Remarks
8:30 28 A chemical information course for graduate students in organic chemistry.
K. Child Abstract
9:00 29 Dealing with informational overload in chemistry: A graduate student view.
R. A. Boulatov Abstract
9:30 30 Education of chemistry librarians and chemical information specialists in the 21st century
G.D. Wiggins Abstract
10:00 31 Impact of Minerva/Beilstein Crossfire TM on provision of services to graduate students.
S.J. Redalje Abstract
10:30 32 Not too remote: Strategies for promoting chemical information services outside the library.
A. B. Twiss-Brooks Abstract - PPT
11:00 33 Preparing students for the graduate research library.
P. O'Neill
11:30 34 Where'd everybody go? Reflections on the outcomes of the virtual library.


Section B

Joint CSA/CINF Symposium: Chemical Information and E-Commerce 1
B.A. Vickery, Organizer, Presiding
8:25   Introductory Remarks
8:30 35 Integration of technical information with on-line buying increases the chemical procurement efficiency.
J. Custer Abstract
9:00 36 Integrating reagent selection, ordering and inventory management.
C.D. Sullivan, M. Bronzetti, D.A. Evans Abstract - PPT
9:30 37 Chemical information and e-commerce in the 21st century: The role of the infomediary in online commodities trading
A.R. Sibille Abstract
10:00 38 Demand aggregation in real-time as a new model for e-commerce.
L. S. Yago Abstract
10:30 39 Bringing clarity to e-commerce in the industry.
B. Lich, M. E. Efting Abstract


Joint CSA/CINF Symposium: Chemical Information and E-Commerce 2
B.A. Vickery, Organizer, Presiding
2:10   Introductory Remarks
2:15 40 – An iResearch™ system for the acquisition of compounds for pharmaceutical lead follow-up.
T. Hurst Abstract
2:45 41 E-commerce models: changing the way vertical industries do business.
K. Wenta Abstract
3:15 42 Leveraging e-procurement in pharmaceutical R&D
M. Robillard Abstract
3:45 43 Online marketplace: Strategies for reaching customers through electronic commerce.
D.A. Weber Abstract
4:15 44 Proven benefits of e-commerce for chemical buyers and sellers.
J. Beasley Abstract
4:45   Panel Discussion


Electronic Notebooks and Related Systems - State of the Technology 1
R. Lysakowski, Organizer, Presiding
8:20   Introductory Remarks
8:30 45 Catalyzing R&D Automation Market and Product Innovation
R. Lysakowski Abstract
9:00 46 Industrial-Strength Electronic Recordkeeping and Electronic Notebook Systems for Research and Development
R.. Lysakowski  Abstract
9:30 47 eRecords, ePaper, eBooks, and eNotebooks - Capturing, Preserving, and Accessing Records For Long Periods of Time.
M. Melani Abstract
10:00   Intermission
10:15 48 Integrating electronic notebook systems with traditional databases.
S. Ash, S. Coles, J. Woods Abstract
10:45 49 Review of the PatentPad® Recording System as Bridge to the Electronic Notebook
T. Ryan Abstract
11:15 50 Internet Authoring - The Key to Next Generation e-Notebooks.
R. Akie Abstract
11:45 51 Electronic Recordkeeping Systems - Simplified Solutions over Complex Infrastructures
B. MacLeod PPT


Electronic Notebooks and Related Systems - State of the Technology 2
R. Lysakowski, Organizer, Presiding
1:15   Introductory Remarks
1:30 52 A Tool to Collect Scientific Data using a Corporate Intranet.
M. Woodford Abstract
2:00 53 Web-Based Electronic Laboratory Notebook Developed by Battelle Pacific Northwest Laboratories.
E. Mendoza, J. D. Myers Abstract
2:30 54 Case Studies: The implementation of electronic laboratory notebooks for synthetic chemistry.
K. T. Taylor, P. McHale Abstract - PPT
3:00 55 ProGen - An Approach for the Collection, Annotation, and Structuring of Experimental Information
M. Mochan Abstract
3:30   Intermission
3:45 56 Documentum and Electronic Recordkeeping
B. Little Abstract
4:15 57 Roundtable Discussion Focused on Implementation Successes and Issues.
R. Lysakowski Abstract


Modeling and Informatics for Nonexperts
O.F. Güner, Organizer, Presiding
8:25   Introductory Remarks
8:30 58 Modeling for experimental chemists: design principles.
G.D. Purvis III Abstract
9:00 59 Keeping it simple: Designing Intranet-based chemical information systems for nonexpert users
G. Atter, D. Saul, J. Woods Abstract
9:30 60 Informatics at arena pharmaceuticals: An integrated web-based system. 
G. Jones Abstract
10:00 61 Integration issues in pharmaceutical informatics. The interface between informatics, chemistry, and molecular modeling for experimental scientists
H. J. R. Weintraub Abstract
10:30 62 The simulation of infrared spectra on the web
J. Gasteiger, M. Hemmer, P. Selzer Abstract
11:00 63 Did I make what I thought I made? IR and NMR simulation in compound verification
G.M. Banik Abstract
11:30 64 Novel methods for visual interpretation of biological screening data.
G.J. Myatt, K.P. Cross, P. Blower, W.P. Johnson, G. Roberts  PPT


General Papers
A. H. Berks, Presiding
1:00 65 Chemical information systems, formulations and other composite substances.
D. Benham, D. Gray, J. Woods Abstract
1:30 66 MolMall ( nonprofit project for chemical exchange.
L. Patiny, S. K. Lin Abstract
2:00 67 Systematic naming technology.
C.G. Squires Abstract
2:30 68 Introduction to the chemical registry system at the Environmental Protection Agency
T.G. Curtis, L.E. Fritts Abstract
3:00 69 Reinventing chemical information at the Environmental Protection Agency
L.E. Fritts, T.G. Curtis Abstract - PPT