protein-small molecule interactions

From: root &$at$& osiris.rti.org (Super-User)
Subject: protein-small molecule interactions
Date: Thu, 3 Oct 91 15:03:40 EDT

 I am looking for quantitative ways to evaluate the interaction of a small
 molecule with a protein (like a drug in a receptor).  I know a
 single point energy calculation is not very useful.  How do people
 rate potential inhibitors designed by fitting to a receptor model?
 How do you quantitate "a good fit" or "a bad fit" ?
 Any ideas/references appreciated.
 Please reply directly to me.  I'll compile a summary if anyone else is
 interested.  Thanks in advance...
 				Lisa
 %%%%%%%%%%%%%%%%%%%%% balbes &$at$& osiris.rti.org %%%% standard disclaimer
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  Lisa M. Balbes, Ph.D.
 Research Triangle Institute            Life would be boring without problems.
    P. O. Box 12194			     919-541-6563
 Research Triangle Park, NC 27709-2194        919-541-6767 xt 6563 (Msgs 24 hr)