title: Comparison of consensus scoring strategies for evaluating computational models of protein-ligand complexes.
abstract: Here, the comparisons of performance of nine consensus scoring strategies, in which multiple scoring functions were used simultaneously to evaluate candidate structures for a protein-ligand complex, in combination with nine scoring functions (FlexX score, GOLD score, PMF score, DOCK score, ChemScore, DrugScore, PLP, ScreenScore, and X-Score), were carried out. The systematic naming of consensus scoring strategies was also proposed. Our results demonstrate that choosing the most appropriate type of consensus score is essential for model selection in computational docking; although the vote-by-number strategy was an effective selection method, the number-by-number and rank-by-number strategies were more appropriate when computational tractability was taken into account. By incorporating these consensus scores into the FlexX program, reasonable complex models can be obtained more efficiently than those selected by independent FlexX scores. These strategies might also improve the scoring of other docking programs, and more-effective structure-based drug design should result from these improvements.
authors.affiliation: Discovery Laboratories, Toyama Chemical Co., Ltd., Japan. AKIFUMI_ODA@toyama-chemical.co.jp
authors.forename: Akifumi
authors.initials: A
authors.lastname: Oda
authors.forename: Keiichi
authors.initials: K
authors.lastname: Tsuchida
authors.forename: Tadakazu
authors.initials: T
authors.lastname: Takakura
authors.forename: Noriyuki
authors.initials: N
authors.lastname: Yamaotsu
authors.forename: Shuichi
authors.initials: S
authors.lastname: Hirono
mesh_terms: D003198:Computer Simulation / Q000592:standards*; D008024:Ligands; D011485:Protein Binding; D011506:Proteins / Q000378:metabolism*; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D008024:Ligands; D011506:Proteins