From chemistry-request@server.ccl.net Thu Apr 29 04:12:53 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA18057 for ; Thu, 29 Apr 1999 04:12:53 -0400 Received: from rzusuntk.unizh.ch (rzumail2.unizh.ch [130.60.128.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA15336 Thu, 29 Apr 1999 04:09:34 -0400 (EDT) Received: [from rzurs10.unizh.ch (mbeck@rzurs10.unizh.ch [130.60.68.60]) by rzusuntk.unizh.ch (8.8.5/SMI-5.25) with ESMTP id KAA10254 for ; Thu, 29 Apr 1999 10:09:33 +0200 (MET DST)] Received: from localhost (mbeck@localhost) by rzurs10.unizh.ch (AIX4.2/UCB 8.7/8.7) with SMTP id KAA36614 for ; Thu, 29 Apr 1999 10:09:33 +0200 (MEST) X-Authentication-Warning: rzurs10.unizh.ch: mbeck owned process doing -bs Date: Thu, 29 Apr 1999 10:09:32 +0200 (MEST) From: "Michael E. Beck" To: computational chemistry mailing list Subject: Summary: lipophilicity, logP, clustering Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLs, thanks to all, who have answered to my question: Wilfried Langenaeker Janssen Research Foundation Nick Jewell Dept. of Information Studies Sheffield University, UK Gregory L. Durst Lilly Research Laboratories Indianapolis, IN 46285 USA Dr. Volker Jonas San Diego Supercomputer Center Donald B. Boyd, Ph.D. Research Professor of Chemistry Indiana University-Purdue University at Indianapolis Before coming to the summary, here is the original question: as a freshman in the field, I would like to know if there are any recent reviews on the following topics: - calculation of logP (lipophilicity) of organic molecules - recent advances in cluster analysis(especially for HUGE databases), based upon molecular similarity, - recent developments of measures of molecular similarity. In the replies, the following references were given: G. Boon, F. De Proft, W. Langenaeker and P. Geerlings, "The Use of Density Functional Theory based Reactivity Descriptors in Molecular Similarity Calculations" Chemical Physics Letters, 295, 122 (1998). N. Jewell, Internet Journal of Chemistry (www.ijc.com) in the Gasteiger Skolnjikn Award Section (1998) A. Leo, "Chem. Reviews", 93(4), (1993), 1281-1306. P. Buchwold and N. Bodor, "Curr. Med. Chem.", 5, (1998), 353-380. Merz, JPC B 103(4), 714 (1999). P.-A. Carrupt, B. Testa, and P. Gaillard, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1997, Vol. 11, pp. 241-315. Computational Approaches to Lipophilicity: Methods and Applications. G. M. Downs and P. Willett, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, Vol. 7, pp. 1-66. Similarity Searching in Databases of Chemical Structures. Thanks again to all contributors, Michael