QSAR - Brave New World of QSAR in Boston

I am glad to say that the QSAR and Chemometrics communities came
heroically to our aid in organizing the COMP Division symposium "QSAR
in the brave new world of structural biology, genomics, combichem, and
high-throughput screening" planned for the upcoming ACS meeting in
Boston. Twenty-two papers were submitted, enough to put together four
full sessions on Monday and Tuesday. I must point out, however, that
all but three came in over the last two days before the deadline -
hence the desperation in my plea for additional submissions this
spring. The detailed schedule is given below; the full COMP program is
available at:

   http://membership.acs.org/C/COMP/pastprograms/fall02.html

That page includes the schedule for the Chemometrics symposium on
Wednesday afternoon and Thursday morning as well as the Brave New
World sessions.

Bob Clark
Tripos, Inc.

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QSAR in the brave new world of structural biology, genomics,
combichem, and high-throughput screening

Cosponsored with Division of Chemical Information, and Division of
Medicinal Chemistry
R. D. Clark and Y. C. Martin, Organizers

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Monday 19 August

New Methods

8:30 Introductory Remarks.

8:35 56. Virtual screening with topomeric CoMFA. R. D. Cramer

9:15 57. Building QSAR models from large screening sets. P. Blower, K.
Cross, M. Fligner, R. Khramets, G. Myatt, J. Verducci

9:45 58. 4D-QSAR and CoMFA of ligand actuators for the ecdysone
receptor-mediated gene transcription system. R. E. Hormann, O.
Chortyk, D. E. Cress, A. J. Hopfinger, C. S. Thompson

10:15 Intermission.

10:30 59. Motion of molecular probes in the functional sites of
proteins. T. Kortvelyesi, S. Dennis, S. Vajda

11:00 60. Optimized lead discovery combining ligand-based and
structure-based methods. W. Mydlowec, G. Lanza, J. Yu

11:30 61. Ligand-based lead discovery and applications to "scaffold
hopping". G. Lanza, J. Yu, W. Mydlowec

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Monday Afternoon

ADME and (eco)toxicology

1:30 78. QSAR prediction of drug toxicity. J. C. Dearden

2:15 79. ADME profiling in drug discovery: Comparison of rule-based
computational alerts to mechanism-based simulation. M. B. Bolger,
R. Fraczkiewicz, B. Steere

2:45 80. Classification of cytogenetic toxicity of organic compounds
from molecular structure. N. R. McElroy, P. C. Jurs

3:15 Intermission.

3:30 81. QSAR modeling of b-lactam binding to serum protein. L. B.
Kier, L. H. Hall, L. M. Hall

4:00 82. Property modeling independent of 3D information: Blood-Brain
barrier penetration and fish toxicity. L. H. Hall, L. B. Kier

4:30 83. Analysis of structure-activity relationships of
P-glycoprotein mediators for development of a new P-glycoprotein
inhibitor:
Pyronaridine. C. Yang, J. Qi, S. Wang, H. Peng

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Tuesday 20 August

What could go wrong?

8:30 Introductory Remarks.

8:40 100. Predictive ADME: Why models fail. T. R. Stouch, S. Johnson

9:20 101. On the detection of multiple binding modes of ligands to
proteins, from biological, structural, and modelling data P. Lewi, M.
de
Jonge, F. Daeyaert, L. Koymans, M. Vinkers, J. Heeres, P. A. J.
Janssen, E. Arnold, K. Das, A. D. Clark Jr., S. H. Hughes, P. L.
Boyer, M. -.
de B?thune, R. Pauwels, K. Andries

10:00 Intermission.

10:15 102. Theory and practice of safe QSAR. A. Tropsha, Y. Xiao, M.
Shen, S. Oloff, A. Golbraikh

10:45 103. Effect of training and test set diversity on PLS
statistics. R. D. Clark

11:15 104. Are topological parameters "fundamental properties"?
Evidence from the solubility of gases in liquids M. Charton

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Tuesday afternoon

Applications

1:30 123. QSAR studies for Estrogen receptor PET tracers. D. E.
Reichert, P. Wolohan

2:15 124. Chain melting temperature estimation for
phosphatidylcholines by quantum mechanically derived QSPR. A. J.
Holder, D. A.
White, D. M. Yourtee, A. G. Glaros, R. Smith

2:45 125. Classification of HIV Protease inhibitors and prediction of
their antiviral potency from molecular structure. S. J. Patankar, P.
C.
Jurs

3:15 Intermission.

3:30 126. Development of QSAR and classification models to predict
inhibition and selectivity of DHFR inhibitors. B. E. Mattioni, P. C.
Jurs

4:00 127. New developments in PEST shape/property hybrid descriptors.
C. M. Breneman, N. Sukumar, C. M. Sundling, L. Shen, B. Jiang,
B. Katt, M. Song, H. Zhang, M. J. Embrechts
Received on 2002-07-01 - 17:56 GMT