Ontology highlight
ABSTRACT:
SUBMITTER: Chen YC
PROVIDER: S-EPMC4285145 | biostudies-literature | 2014
REPOSITORIES: biostudies-literature
Chen Yu-Chen YC Totrov Max M Abagyan Ruben R
Future medicinal chemistry 20140101 16
<h4>Background</h4>Two recent technological advances dramatically reducing the rate of false-negatives in activity prediction by docking flexible 3D models of compounds include multi-conformational docking (mPockDock) and the docking of candidates to atomic property fields derived by co-crystallized ligands (mApfDock).<h4>Results</h4>The mApfDock and mPockDock provide the AUC of 90.4 and 83.8%, respectively. The mApfDock gave better performance when compounds required large induced-fit pocket ch ...[more]