Back to CINF home page A. H. Berks, Program Chair
All sessions to be held at the Grand Hyatt
Virtual High-Throughput Screening
Receptor-based approaches - I
Grand Hyatt -- Franklin Square
Cosponsored with Division of Computers in Chemistry, and Division of
Medicinal Chemistry
Supported by ACS Corporation
Associates Grant for Industrial Programming
O. F. Güner, Organizer
M. Waldman, Presiding
8:25 — Introductory Remarks.
8:30 — 1. Progress toward a protein-ligand scoring function for fast docking. Marvin Waldman, Paul Kirchoff, Jeff Jiang, and C.M. Venkatachalam
9:00 — 2. Computational geometry analysis of protein-ligand complexes. Alexander Tropsha, and Jun Feng
9:30 — 3. Putting the horse before the cart: Analysis and optimization of structure-based virtual screening protocols. Andrew C. Good, Daniel L. Cheney, William E. Harte, Yi Li, Stanley R. Krystek, Donna A. Bassolino, John S. Tokarski, Terry R. Stouch, Yaxiong Sun, Malcolm E Davis, Deborah Loughney, Jonathan S. Mason, and Doree F. Sitkoff
10:00 — 4. Effect of protein model accuracy on virtual high-throughput screening experiments. Mariusz Milik, Lisa Yan, Krzysztof Olszewski, Azat Badretdinov, and Sándor Szalma
11:00 — 6. Virtual high throughput screening: Coarse-grain parallelization applied to ligand-receptor docking of large datasets. Joe Leonard, and Malcolm Cline
Section B
Copyright In the Digital Environment: Current Issues and Future Changes
Grand Hyatt -- Constitution Ballroom A
Cosponsored with Division of Chemistry and the Law
B. Lawlor, Organizer
D. Lide, Presiding
8:55 — Introductory Remarks.
9:00 — 7. Introduction to copyright
law for the chemical information professional. Peter A. Cicala
9:30 — 8. Database protection in the United States and abroad. Dan Duncan
10:00 — 9. Tap dancing on the quick sand: Cautionary copyright tales from academe. F. Bartow Culp
10:30 — 10. Why Copyright still matters in the Web Millennium. Robert D. Bovenschulte and Robert J. Massie
11:00 — 11. Recent developments in Copyright Law regarding the use of electronic information. Rachel Goslins
11:30 — 12. Extenuating circumstances: Intellectual Property and the politics of information. Dick Kaser
Section A
Virtual High-Throughput Screening
Receptor-based approaches - II
Grand Hyatt -- Franklin Square
Cosponsored with Division of Computers in Chemistry, and Division of
Medicinal Chemistry
Supported by ACS Corporation
Associates Grant for Industrial Programming
O. F. Güner, Organizer, Presiding
1:25 — Introductory Remarks.
1:30 — 13.
Investigation of in silico vs. in vitro high throughput screening for hit
identification. Lewis Whitehead
2:00 — 14. Fast, novel method of docking ligands to protein active sites. C. M. Venkatachalam, Jeff Jiang, Tom Oldfield, and Marvin Waldman.
2:30 — 15. Rapid combinatorial docking of chemical libraries. D. R. Lowis, S. Burkett, M. Snow, and J. Bikker
3:00 — 16. Receptor-based virtual screening of very large chemical datasets. Carol A. Baxter, Jin Li, Christopher W. Murray, Tim D. J. Perkins, Richard A. Sykes, and Bohdan Waszkowycz
3:30 — 17. Design of combinatorial libraries for the rapid lead optimization of glucagon antagonists. Shenghua Shi, Atsuo Kuki, Anthony Lai Ling, Anthony Ling, Michael Plewe, and Javier Gonzalez
Section B
Use of Toxicological Information in Drug Design
Grand Hyatt -- Constitution Ballroom A
R. W. Snyder, Organizer
1:00 — 18. Keynote Address: Application of toxicology databases in drug development. Joseph F. Contrera, and Edwin J. Matthews
1:30 — 19. Computational toxicology and virtual development in drug design. Dale E. Johnson, and Grushenka H. I. Wolfgang
2:00 — 20. Paradigm shift from traditional to virtual. Stephen K. Durham
2:30 — 21. Application of computational toxicology (ComTox) and multicase (MCASE) software to the FDA Mission. Edwin J. Matthews, and Joseph F. Contrera
3:00 — 22. Data mining of toxic chemicals and database-based toxicity prediction. Jiansuo Wang, and Luhua Lai
3:30 — 23. In silico toxicology screening of estrogenic compounds as potential therapeutic agents. William J. Welsh
Section A
Through (Clients) Thick and Thin: Challenges in Implementing Chemical Information8:25 — Introductory Remarks.
8:30 — 24. Working effectively
in a global organization: Using technology to support customers. Joanne
L. Witiak, and Thomas H. Pierce
9:30 — 26. Finding chemical information in the Pfizer research environment: SciFinder. Pamela J. Scott
10:00 — 27. Catalyzing access to chemical information. George S. Porter, and Daniel Taylor
10:30 — 28. Developing the management of SciFinder within a global organization. Judith L. Johnson Philipsen, Martine Hanno, Jean-Gael Rouchon, Bernard Viratelle, Janet Liggett, Pam Kubiak, and William T. Turner
11:00 — 29. Dehorning the client/server dilemma. F. Bartow Culp, and Song Yu
11:30 — Discussion.
Section B
Careers in Chemical Information8:55 — Introductory Remarks.
9:00 — 30. Academic choice. Patricia E. O'Neill
9:30 — 31. Horizontal thinkers wanted: Chemical information science from the industrial perspective. Steve Boyle
10:00 — 32. Chemical informatics careers at NIST: Reliable data for chemistry. John Rumble Jr.
10:30 — 33. Non-traditional careers in chemistry at the American Chemical Society. Lorrin R. Garson
11:00 — 34. Career opportunities at CAS. Karen C. Toplek, D. Jeanne Jones, and Deborah Near
Section A
Through (Clients) Thick and Thin: Challenges in Implementing Chemical Information1:00 — Introductory Remarks.
1:05 — 35. Developing and implementing
a formulations and chemistry decision support system. Michael J. Doyle
1:35 — 36. Garbage in - results out: Name normalization in ChemFinder.com searching. Louis J. Culot Jr., and Ni Yan
2:05 — 37. Merging disparate chemical information sources. Louis J. Culot Jr., and Irwin Schreiman
2:35 — 38. ACS Library and Information Center: Evolving from a collection to a service. Svetla P. Baykoucheva
3:05 — 39. Chemistry 2000: The first 2000 days. Jonathan M. Goodman
3:35 — Discussion.
4:05 — CINF Business Meeting
4:20 — Intermission
4:30 — Open Meeting. Society Committees on Publications and Chemical Abstracts Service
Section B
Careers in Chemical Information.1:25 — 40. Careers in patents. Barbara Burg
1:55 — 41. Making the transition from special to academic librarianship. Philip Barnett
2:25 — 42. Unstructured career in chemical information. Charles W. McFarland
2:55 — 43. Options for a chemist in the information field. Randall K. Ward
3:25 — Panel Discussion.
8:00 - 10:00
44.
'Leadlessly' leading the way: Wireless Science. Bryan A Vickery
45. Construction and application of molecular equivalence number. Yong-jin Xu, and Mark Johnson
46. Undergraduate assignments in Beilstein and Gmelin CrossFire. Ann D. Bolek
47. Wahoo! A corporate portal. Mary Moulton, Venkata Balabhadra, Deborah Einhorn, Stacy Hortner, and Karen Tatarowicz
48. Publishing scientific data for electronic books: Challenges and opportunities. Geraldine Dalton
Section A
Virtual High-Throughput Screening
ADME property-based Screening
Grand Hyatt -- Constitution Ballroom A
Cosponsored with Division of Computers in Chemistry, and Division of
Medicinal Chemistry
Supported by ACS Corporation
Associates Grant for Industrial Programming
O. F. Güner, Organizer, Presiding
8:55 — Introductory Remarks.
9:00 — 49. Integrated approach
to in silico screening. Joseph L. Durant Jr., Douglas R. Henry, Maurizio
Bronzetti, and David A. Evans
9:30 — 50. Informatics challenges in data management, high-throughput screening and development of predictive models of ADME properties. Peter Gund, Janet Cohen, William J. Egan, Osman F. Güner, and Kirk McMillan
10:00 — 51. Virtual high-throughput screening based on bioactivity datamining of CAS databases. W. Fisanick, G. S. Ethiraj, R. J. Schenck, and Q. Yuan
10:30 — 52. Using molecular structure to assess permeability. Stephen R. Johnson, Fan Lin, HY Cheng, Sunny Hung, Joel Saunders, Weifan Zheng, and George L. Seibel
11:00 — 53. Web-based computational tool for combinatorial library design that simultaneously optimizes multiple properties. Weifan Zheng, Sunny T. Hung, Joel T. Saunders, Stephen R. Johnson, and George L. Seibel
Section B
Skolnik Award Symposium -The Future of Chemical Information
Grand Hyatt -- Constitution Ballroom B
S. Heller and G. W. A. Milne, Organizers
8:50 — Introductory Remarks.
9:00 — 54. 3-D Pharmacophore fingerprints for virtual screening, library design and profiling. Jonathan S. Mason, Brett R. Beno, Daniel L. Cheney, Sung Jin Cho, and Andrew C. Good
9:40 — 57. Large chemical databases on the Web: Enhanced CACTVS Browser of the open NCI database. Marc C. Nicklaus, Frank Oellien, and Wolf-Dietrich Ihlenfeldt
10:20 — 55. Art of plotting structures and their data. Wolf D. Ihlenfeldt
11:00 — 56. Harness the power of computer in drug discovery and design. Shaomeng Wang
Skolnik Award Symposium -The Future of Chemical Information
Grand Hyatt -- Constitution Ballroom A
S. Heller and G. W. A. Milne, Organizers
2:00 — Introductory Remarks.
2:10 — 58. Chemical publication: A critical evaluation. Steven M. Bachrach
2:50 — 59. NIST Mass Spectral Database through the ages. J. K. Klassen
3:30 — 89. Wireless access to chemical information. Bryan A Vickery
4:10 — 00. Data -- Banks, bases, and formats, past present and future. The good, the bad, and the ugly. A. N. Davies
Virtual High-Throughput Screening
Novel approaches
Grand Hyatt -- Constitution Ballroom A
Cosponsored with Division of Computers in Chemistry, and Division of Medicinal
Chemistry
Supported by ACS Corporation
Associates Grant for Industrial Programming
O. F. Güner, Organizer
M. Waldman, Presiding
8:55 — Introductory Remarks.
9:00 — 60. Widely applicable
set of 2½ D descriptors. Paul LaBute
9:30 — 61. Novel method of building regression tree models for QSAR based on artificial ants. Sergei Izrailev, and Dimitris K. Agrafiotis
10:00 — 62. High-throughput screening of virtual combinatorial libraries with neural networks. Victor S. Lobanov
10:30 — 63. Molecular docking: A pharmacophoric approach. Bert E. Thomas IV, Diane Joseph-McCarthy, Michael Belmarsh, Demitri Moustakas, and Juan C. Alvarez
11:00 — 64. Classification of biological binding sites for large scale virtual screening of combinatorial libraries and design of general purpose organic scaffolds. James R. Arnold, Michelle L. Lamb, Scott C-H. Pegg, Keith W. Burdick, Samuel Toba, Thomas A. Robertson, R. Kip Guy, and Irwin D. Kuntz
1:20 — Introductory Remarks.
1:30 — 65. Comparison of Marpat
and Merged Markush Service. Andrew H. Berks
2:00 — 66. Using technical databases with minority patent coverage to enhance retrieval. Stephen R. Adams
2:30 — 67. PaterraTM instant MT machine translations of Japanese patents. Alan K. Engel
3:00 — 68. New Possibilities for Linking across Patent Documents using XML and XLink. Josef M. Mattes, and Andreas Barth
3:30 — 69. Impact of patents in the CAS databases. Kerry G. Stanley, Tommy Ebe, and Jan Williams
4:00 — 70. Chemical patent information from Derwent: But not directly from DWPI. John D. Myers Sr.
4:30 — 71. Retrieving gene sequence information from patent publications. Rainer Stuike-Prill, and Anett Petersen
Section B
Legal and Regulatory Aspects of Electronic Record and Electronic Notebook Systems Used in Scientific R&D1:00 — 72. Electronic Records and Notebooks Used in R&D - Key Requirements and Initiatives. Rich Lysakowski
1:30 — 73. Confronting the Rosetta Problem: Long-Term Access to Authentic Electronic Records. Ken Thibodeau
2:00 — 74. Electronic Record-Keeping: The Challenges of Imposing Standards by Regulation. David Schwarz
2:30 — 75. FIRM on Electronic Records Management. Carol Brock
3:00 — 76. US Patent and Trademark Office's Initiatives on Electronic Records for Intellectual Property. Art Purcell
3:30 — 77. Auditing framework to substantiate electronic recordkeeping practices. George M. Brilis
4:00 — 78. Roundtable Discussion Focused on Legal and Regulatory Questions and Answers. Rich Lysakowski
8:25 — Introductory Remarks.
8:30 — 79. Panel Presentation.
The U.S. High Production Volume (HPV) Chemical Voluntary Challenge Program.
Randall Brinkhuis
9:30 — 80. Consumer Labeling Initiative. J. Alter, A. Breedlove, and M. Dominiak
10:00 — 81. Priority-based Assessment of Food Additives (PAFA): a toxicological database. Maribeth LaVecchia
10:30 — 82. Chemical and environmental health information at the National Library of Medicine. G.F. Hazard Jr., V.W. Hudson, and P.M. Liwanag
11:00 — 83. Panel Presentation. Chemical accident risks: balancing the public's right-to-know against misuse of accidental release scenario data. C. Matthiessen
Section A
Federal Chemical and Toxicological Information Resources1:00 — 84. DOT's Office of Hazardous Materials Safety website. J. Albright
1:30 — 85. Importance of spatial accuracy for chemical information management. G.M. Brilis
2:00 — 86. Beyond pounds: RSEI - a new tool that incorporates toxicity and exposure in screening-level estimates of risk. Nicolaas W. Bouwes Sr., Richard E. Engler, Steven M. Hassur, Timothy Lehman, Elizabeth J. Fechner-Levy, Brad Firlie, and Susan Keane
Section B
General Session Talks
Grand Hyatt -- Independence Ballroom F-G
A. H. Berks, Organizer
2:30 — 87. 3D structural database of small molecules from traditional Chinese medicine and its use in drug discovery. Shaomeng Wang, Lei Shao, Sritha Sakamuri, and Zengjian Hu
3:00 — 88. Identification, orientation, and naming of SRUs. Edward Wilks, and Manxue Wang
