Molecular Docking Algorithms
- نوع فایل : کتاب
- زبان : انگلیسی
- مؤلف : Raquel Dias1 and Walter Filgueira de Azevedo Jr.1,2,*
- چاپ و سال / کشور: 2008
Description
By means of virtual screening of small molecules databases it is possible to identify new potential inhibitors against a target of interest. Molecular docking is a computer simulation procedure to predict the conformation of a receptor- ligand complex. Each docking program makes use of one or more specific search algorithms, which are the methods used to predict the possible conformations of a binary complex. In the present review we describe several moleculardocking search algorithms, and the programs which apply such methodologies. We also discuss how virtual screening can be optimized, describing methods that may increase accuracy of the simulation process, with relatively fast docking algorithms
Current Drug Targets, 2008, 9, 1040-1047
