Subject: number of rotatable bonds in drug-like molecules: references ?

From: "Jerome Baudry" <[email-masked]>
Date: Tue, 23 May 2000 15:47:51 -0400

Dear All

The number of rotatable bonds in small molecules is often used as a filter
to identify possible drug-like chemicals. The # of rotatable bonds is
sometimes included in citations of the "rule of 5". However the rule-of-5
paper (Lipinski et al. Advanced Drug Discovery reviews, 1997)does not list
this # of rotatable bond as a filter.

Does anybody have a reference for a paper about the # of rotatable bonds as
a 'drug-like' descriptor? What values are usually used, how does this
descriptor correlate with the original r-o-5 descriptors, etc ...?

Thanks a lot in advance
Jerome

---------------------------------
Jerome Baudry, Ph.D.
Research Scientist, Computational Chemistry
TransTech Pharma, Inc.
4170 Mendenhall Oaks Pwky, Suite 110
High Point, NC, 27265
http://www.ttpharma.com

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