Subject: Summary: lipophilicity, logP, clustering

From: "Michael E. Beck" <[email-masked]>
Date: Thu, 29 Apr 1999 10:09:32 +0200 (MEST)

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