CCL: W:ChemScore

[Mark Thompson <mark||arguslab.com>]

 Sent to CCL by: Mark Thompson [mark||arguslab.com]
 --Replace strange characters with the "at" sign to recover email
 address--.
 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]
>  --Replace strange characters with the "at" sign to recover email
>  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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