Performance of machine learning methods for ligand-based virtual screening.
Computational screening of compound databases has become increasingly popular in pharmaceutical research. This review focuses on the evaluation of ligand-based virtual screening using active compounds as templates in the context of drug discovery. Ligand-based screening techniques are based on comparative molecular similarity analysis of compounds with known and unknown activity. We provide an overview of publications that have evaluated different machine learning methods, such as support vector machines, decision trees, ensemble methods such as boosting, bagging and random forests, clustering methods, neuronal networks, naïve Bayesian, data fusion methods and others.
Interdisciplinary Centre for Mathematical and Computational Modelling, University of Warsaw, Pawinskiego 5a Street, Warsaw, Poland.
Dariusz
D
Plewczynski
Stéphane A H
SA
Spieser
Uwe
U
Koch
D000465:Algorithms; D001185:Artificial Intelligence; D003198:Computer Simulation; D016208:Databases, Factual; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008024:Ligands; D012044:Regression Analysis; D013329:Structure-Activity Relationship
D008024:Ligands