Docking Method for Drug Discovery

Noriaki HIRAYAMA
2007 Yakugaku zasshi  
The eŠective integration of detailed structural information with computational chemistry, medicinal chemistry, and informatics transforms the dream of virtual screening into reality. One of the most important technologies essential for virtual screening is an eŠective docking method toˆnd molecules that e‹caciously interact with their target molecules. Since an e‹cient docking method can be a powerful tool for virtual screening, many diŠerent approaches to solving docking problems have been
more » ... blems have been proposed. Docking problems have not yet been solved and none of the currently available programs are perfect in predicting all possible scenarios. Despite the limits and imperfections of the methodology, currently available docking methods are very useful for drug discovery. The basic principles and limits of docking methods together with matters for attention in applying the methods are described in this paper.
doi:10.1248/yakushi.127.113 pmid:17202791 fatcat:j3zcimo2bngxfotglmuho27i7y