CCL: QSAR software

From: "Poda, Gennady" <gep4 %-% at %-% cdc.gov>
Subject: CCL: QSAR software
Date: Tue, 21 Mar 2000 10:30:22 -0500

 Dear CCLers,
 I am trying to collect information about QSAR software alternative to
 well-known suites of Tripos and Oxford Molecular (mainly chemometrics,
 freeware or for a reasonable price).
 So I would appreciate if you could site any competitive program (web site?)
 which can do good QSAR work (NNs, GAs, PLS, GOLPE, etc.) with a good
 descriptor set, variable selection/pruning/data preprocessing and model
 validation (LOO, cross-validation, etc.). Any hints will be highly
 appreciated.
 I will post a summary.
 Thanks a lot for your participation.
 Gennady Poda
 NIOSH/CDC
 E-mail: gep4 %-% at %-% cdc.gov