CCL: W:ChemScore



 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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 address--.
 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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