Ontology highlight
ABSTRACT:
SUBMITTER: Oferkin IV
PROVIDER: S-EPMC4674582 | biostudies-literature | 2015
REPOSITORIES: biostudies-literature
Oferkin Igor V IV Katkova Ekaterina V EV Sulimov Alexey V AV Kutov Danil C DC Sobolev Sergey I SI Voevodin Vladimir V VV Sulimov Vladimir B VB
Advances in bioinformatics 20151126
The adequate choice of the docking target function impacts the accuracy of the ligand positioning as well as the accuracy of the protein-ligand binding energy calculation. To evaluate a docking target function we compared positions of its minima with the experimentally known pose of the ligand in the protein active site. We evaluated five docking target functions based on either the MMFF94 force field or the PM7 quantum-chemical method with or without implicit solvent models: PCM, COSMO, and SGB ...[more]