CCL: SAR predictions for this paticular question

From: "Nancy Ann Neale" <nealen]=[mail.nih.gov>
Subject: CCL: SAR predictions for this paticular question
Date: Fri, 8 Aug 2008 16:12:14 -0400

 Sent to CCL by: "Nancy Ann Neale" [nealen#,#mail.nih.gov]
 I am looking for recommendations for SAR softawre for a specific problem.
 What we have at this point is approximately 50 compounds that have bee
 qualitately analyzed for activity in a certain cell.  We haven't structural data
 on the surface protein that shuttles substrates accross the membrane, but that
 is only the first step in detrmining what a good canddiate is.
 We have 'downstream' data on these compounds with respect to activity, IC50, and
 a selectivity ratio.
 My first thought is AutoDock, but am concerned that may not do the trick because
 of our lack of structural data of that protein.
 My goal is to train some program with the good amount of data we have to
 recognize adn ultimately predict reasonable candidates in the future for this
 application.
 Any suggestions are most welcome.
 Best regards,
 Nancy