Ontology highlight
ABSTRACT:
SUBMITTER: Coleman RG
PROVIDER: S-EPMC4006303 | biostudies-literature | 2014 Mar
REPOSITORIES: biostudies-literature
Coleman Ryan G RG Sterling Teague T Weiss Dahlia R DR
Journal of computer-aided molecular design 20140211 3
The SAMPL4 challenges were used to test current automated methods for solvation energy, virtual screening, pose and affinity prediction of the molecular docking pipeline DOCK 3.7. Additionally, first-order models of binding affinity were proposed as milestones for any method predicting binding affinity. Several important discoveries about the molecular docking software were made during the challenge: (1) Solvation energies of ligands were five-fold worse than any other method used in SAMPL4, inc ...[more]