Subject: Applicability range of QSAR models

From: "Igor Baskin" <[email-masked]>
Date: Mon, 24 Jul 1995 11:52:43 +0400 (MSD)

Dear CCL'ers,

        Now we (three other authors and me) are finishing preparation
of an article dealing with rigorous mathematical study of the problem
of defining applicability range of QSAR/QSPR models. Most frequently
this problem arises when (i) developing QSAR models for noncongeneric
data sets, (ii) designing bioactive molecules based on QSAR models,
(iii) comparing advantages and disadvantages of "knowledge-based"
QSAR/SAR approaches (aimed at making predictions through understanding
molecular mechanisms) vs "correlative" approaches (aimed at making
predictions via applying formal statistical procedures without the
need to understand molecular mechanisms). In this connection I am
_very_ interested in collecting a whole spectrum of current opinions,
approaches and ideas on this topic. Any suggestion or reference will
be welcome and appreciated. All responses shall be summarized.

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Dr. Igor I. Baskin               !  e-mail: [email-masked]
Institute of Organic Chemistry & !  phone : 7-095-939-3557
Chemistry Department,            !  FAX   : 7-095-939-0290
Moscow State University,         !
Moscow, Russia                   !
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