Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening.

ABSTRACT: The rapid advances of 3D techniques for the structural determination of proteins and the development of numerous computational methods and strategies have led to identifying highly active compounds in computer drug design. Molecular docking is a method widely used in high-throughput virtual screening campaigns to filter potential ligands targeted to proteins. A great variety of docking programs are currently available, which differ in the algorithms and approaches used to predict the binding mode and the affinity of the ligand. All programs heavily rely on scoring functions to accurately predict ligand binding affinity, and despite differences in performance, none of these docking programs is preferable to the others. To overcome this problem, consensus scoring methods improve the outcome

SUBMITTER: Blanes-Mira C 

PROVIDER: S-EPMC9821981 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature