Survey of the scoring functions for protein-ligand docking
Fatima I. Sapundzhi, Krasimira Prodanova, Meglena D. Lazarova · AIP conference proceedings · 2019
Molecular docking algorithms predict the binding of a macromolecule (receptor) and a small molecule (ligand). Virtual screening by molecular docking has become established as a method for drug lead discovery and optimization. All docking algorithms make use of a scoring function in combination with a method of search. Presuming adequate search strategies, a scoring function’s location performance will dominate behavior with respect to docking accuracy: the degree to which a predicted pose of a ligand matches experimental observation. Approaches to the development of scoring functions have varied widely, with a number of functions yielding similarly high levels of performance relating to the location issue. In this paper a survey of scoring functions for protein-ligand docking is presented.