CCL: W:ChemScore
- From: Mark Thompson <mark||arguslab.com>
- Subject: CCL: W:ChemScore
- Date: Sun, 18 Sep 2005 19:30:19 -0700
Sent to CCL by: Mark Thompson [mark||arguslab.com]
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Dear Robert,
Would you summarize for the CCL group when you get your information?
Cheers,
Mark Thompson
mark||arguslab.com
CCL wrote:
Sent to CCL by: "Robert Jorissen" [jorissen*o*umbi.umd.edu]
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Hi
I am currently implementing the ChemScore function of Eldridge et al., 1997
(JCAMD 11:425-445) for scoring docked conformations as generated by our in-house
docking program, and would like to hear from other people who have implemented
ChemScore. In particular, I would like to know what set of vdW radii are used;
the radii are required for calculating the lipophilic contribution to this
scoring function. Additionally, I would like to know of any example data that
would allow me to assess whether I have implemented the individual terms
(hydrogen bond, lipophilic, metal and rotatable bond terms) correctly.
Any responses would be appreciated.
Robert Jorissen
Center for Advanced Research in Biotechnology>
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Mark Thompson
mark||arguslab.com
http://www.arguslab.com
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