Subject: re size and shape

From: "Boyd" <[email-masked]>
Date: 4 Apr 1998 16:15:50 -0500

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 [email-masked]
URL http://chem.iupui.edu/rcc/rcc.html