[Dock-fans] about GB/SA score

=?gb2312?B?dGlhbmxhbjcyMTI=?= tianlan7212 at 163.com
Tue Jul 26 08:29:30 PDT 2005


Hi dockfans:
 I'm a new user of dock5. Right now I'm using it for virtual screening against zinc database on a protein. After the first round of docking by using the energy score, 5,000 moleculars were selected from the database which contains nearly 50,000 moleculars. Then by using the contact score as a consensus score, 2,000 moleculars that had the best contacts with the protein were kept. However, when I want to go still another docking using the GB/SA score to reranking the remaining 2,000 moleculars,the problem comes. There isn't any mannual I can find about how to use the GB/SA score,and how to choose the parameters to get the most reliable results! So could anyone kindly tell me how to use the GB/SA score?Thanks 
lvwei
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