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SAR and QSAR in Environmental Research, submitted. Sergei Izrailev*
 

Summary: 1
SAR and QSAR in Environmental Research, submitted.
Sergei Izrailev*
and Dimitris K. Agrafiotis
3-Dimensional Pharmaceuticals, Inc., 665 Stockton Drive, Exton, PA 19341, USA
RUNNING TITLE: Variable selection by artificial ants
*
Corresponding author. Tel: (610) 458-5264 Ext. 6570, Fax: (610) 458-8249, E-mail:
sergei@3dp.com.
Variable Selection for QSAR by Artificial
Ant Colony Systems
2
SAR and QSAR in Environmental Research, submitted.
ABSTRACT
Derivation of quantitative structure-activity relationships usually involves
computational models that relate a set of input variables describing the structural
properties of the molecules for which the activity has been measured to the output
variable representing activity. Many of the input variables may be correlated, and it is
therefore often desirable to select an optimal subset of the input variables that results in
the most predictive model. In this paper we describe an optimization technique for

  

Source: Agrafiotis, Dimitris K. - Molecular Design and Informatics Group, Johnson & Johnson Pharmaceutical Research and Development

 

Collections: Chemistry; Computer Technologies and Information Sciences