Scoring functions and their evaluation methods for protein-ligand docking: recent advances and future directions.
The scoring function is one of the most important components in structure-based drug design. Despite considerable success, accurate and rapid prediction of protein-ligand interactions is still a challenge in molecular docking. In this perspective, we have reviewed three basic types of scoring functions (force-field, empirical, and knowledge-based) and the consensus scoring technique that are used for protein-ligand docking. The commonly-used assessment criteria and publicly available protein-ligand databases for performance evaluation of the scoring functions have also been presented and discussed. We end with a discussion of the challenges faced by existing scoring functions and possible future directions for developing improved scoring functions.
Huang
Sheng-You
SY
Department of Physics and Astronomy, Department of Biochemistry, Dalton Cardiovascular Research Center, and Informatics Institute, University of Missouri, Columbia, MO 65211, USA.
Grinter
Sam Z
SZ
Zou
Xiaoqin
X
D000465:Algorithms; D003198:Computer Simulation; D015195:Drug Design; D008024:Ligands; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry*
D008024:Ligands; D011506:Proteins