From boyd@chem.iupui.edu Sat Apr 4 16:22:18 1998 Received: from macgw.chem.iupui.edu for boyd@chem.iupui.edu by www.ccl.net (8.8.3/950822.1) id QAA16789; Sat, 4 Apr 1998 16:14:15 -0500 (EST) Message-ID: Date: 4 Apr 1998 16:15:50 -0500 From: "Boyd" Subject: re size and shape To: "Goldberg, Norman" , "OSC CCL" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.0.0 Hello Norman, I was out of town last week when you posed your question on the CCL, but here is a belated reply about size and shape descriptors in QSAR. One of the prior respondents mentioned the chapter by: L. H. Hall and L. B. Kier, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, Vol. 2, pp. 367-422. The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Modeling. Another valuable chapter is by: G. A. Arteca, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1996, Vol. 9, pp. 191-253. Molecular Shape Descriptors. Regarding lipophilicity as a related descriptor, check out: 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. Good luck, Don Donald B. Boyd, Ph.D. Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Internet boyd@chem.iupui.edu URL http://chem.iupui.edu/rcc/rcc.html