Statistical potentials and scoring functions applied to protein-ligand binding.
In virtual screening, small-molecule ligands are docked into protein binding sites and their binding affinity is predicted. Knowledge-based, regression-based and first-principle-based methods have been developed to rank computer-generated binding modes. As a result of still existing deficiencies, a best compromise might be the combination of several scoring schemes into a consensus scoring approach.
Gohlke
H
H
Department of Pharmaceutical Chemistry, Philipps University of Marburg, Marbacher Weg 6, 35032 Marburg, Germany.
Klebe
G
G
D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008024:Ligands; D008958:Models, Molecular; D015233:Models, Statistical; D011506:Proteins / Q000737:chemistry / Q000378:metabolism*; D012044:Regression Analysis
D008024:Ligands; D011506:Proteins