From owner-chemistry@ccl.net Mon Jul 24 04:09:13 1995 Received: from gw.srcc.msu.su for qsar!qsar.chem.msu.su!baskin@gamma.srcc.msu.su by www.ccl.net (8.6.10/930601.1506) id EAA16969; Mon, 24 Jul 1995 04:07:55 -0400 Received: from srcc.UUCP (uusrcc@localhost) by gw.srcc.msu.su (8.6.12/8.6.12) with UUCP id LAA00297 for CHEMISTRY@ccl.net; Mon, 24 Jul 1995 11:57:19 +0400 Received: by gamma.srcc.msu.su; Mon, 24 Jul 1995 11:53:02 +0400 Received: by qsar.chem.msu.su (dMail for DOS v1.23, 15Jun94); Mon, 24 Jul 1995 11:52:43 +0400 To: CHEMISTRY@ccl.net Message-Id: Organization: Lab. of Org.Synth., MSU Date: Mon, 24 Jul 1995 11:52:43 +0400 (MSD) From: "Igor Baskin" X-Mailer: dMail [Demos Mail for DOS v1.23] Subject: Applicability range of QSAR models Lines: 27 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. -- ------------------------------------------------------------------------- Dr. Igor I. Baskin ! e-mail: baskin@qsar.chem.msu.su Institute of Organic Chemistry & ! phone : 7-095-939-3557 Chemistry Department, ! FAX : 7-095-939-0290 Moscow State University, ! Moscow, Russia ! --------------------------------------------------------------------------