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论文类型：期刊论文

发表时间：2010-05-01

发表刊物：CURRENT OPINION IN DRUG DISCOVERY & DEVELOPMENT

收录刊物：SCIE

卷号：13

期号：3

页面范围：326-334

ISSN号：1367-6733

关键字：Binding free energy; consensus scoring; geometrical match; normalization; rescoring ligand docking pose

摘要：The ranking of ligand docking poses according to certain scoring systems to identify the best fit is the most important step in virtual database screening for drug discovery. By focusing on method development strategy, this review provides possibilities for constructing rescoring approaches based on an overview of recent developments in the field. These developments can be classified into three categories. The first category involves a scaling approach that employs a factor to scale the primary scoring function. These scaling factors are defined with respect to the geometrical match between the location of a ligand and the target binding site, or defined according to a molecular weight distribution consistent with the empirical range of molecular weights of drug-like compounds. The second category involves consensus scoring approaches that use multiple scoring functions to rank the ligand poses retained in a docking procedure, based on the preliminary ranking according to a primary scoring function. The final category involves the addition of selected accuracy-oriented energy terms, such as the solvent effect and quantum mechanics/molecular mechanics treatments.