From owner-chemistry@ccl.net Fri Aug 8 16:21:00 2008 From: "Nancy Ann Neale nealen!A!mail.nih.gov" To: CCL Subject: CCL: SAR predictions for this paticular question Message-Id: <-37523-080808161218-20135-sNJ1RYg7iYXabE68OhbORg++server.ccl.net> X-Original-From: "Nancy Ann Neale" 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