Subject: Call for Papers

From: David Larson <dlarson{at}tripos.com>
Date: Thu, 25 Sep 2003 08:30:12 -0500

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GETTING IT RIGHT: VARIABLE SELECTION AND MODEL VALIDATION IN (Q)SAR

Spring National ACS Meeting in Anaheim CA (28 March - 1 April 2004)
Sponsored by the Division of Computers in Chemistry (COMP) 
     and by the QSAR and Modelling Society

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Despite the ascendance of combinatorial chemistry, high throughput 
screening, and various 'omics technologies in recent years,
delineating 
structure/property relationships remains key to effective drug
discovery. 
The models in question may be quantitative ones relating structure to 
biochemical activity (QSARs) or to some physical property (QSPRs), or
they 
may be more qualitative, as in many in silico ADME/Tox applications. 
Whether the tool used is linear regression or PLS, discriminant
analysis 
or SIMCA, a support vector machine or a neural net, there is always an 
over-arching need to pick appropriate variables as input to the model
and 
to get some sense of how much confidence one can have in the model(s) 
produced.    

The general topic of variable selection and validation in (Q)SAR will
form 
the basis of a multi-session symposium at the Spring 2004 meeting of
the 
American Chemical Society in Anaheim CA. Methods development papers
are 
welcome, as are abstracts for any application that involves variable 
selection or validation in some way. Selected papers will be
considered 
for inclusion in a special "Perspectives in Drug Discovery and Design" 
("PD3") issue of the Journal of Computer-Aided Molecular Design. 

If you would like to present a paper on some aspect of QSAR, QSPR, or
a 
related area of chemometrics, please use the OASYS system to do so:
 
  http://oasys.acs.org/acs/227nm/comp/papers/index.cgi 

to submit your abstract directly. The deadline for submission is 17
November
2003.

 Bob Clark (bclark{at}tripos.com)
 Tripos, Inc.
 1699 S. Hanley Road
 St. Louis MO 63144