Ontology highlight
ABSTRACT:
SUBMITTER: Mey ASJS
PROVIDER: S-EPMC5767197 | biostudies-literature | 2018 Jan
REPOSITORIES: biostudies-literature
Mey Antonia S J S ASJS Jiménez Jordi Juárez JJ Michel Julien J
Journal of computer-aided molecular design 20171113 1
The Drug Design Data Resource (D3R) consortium organises blinded challenges to address the latest advances in computational methods for ligand pose prediction, affinity ranking, and free energy calculations. Within the context of the second D3R Grand Challenge several blinded binding free energies predictions were made for two congeneric series of Farsenoid X Receptor (FXR) inhibitors with a semi-automated alchemical free energy calculation workflow featuring FESetup and SOMD software tools. Rea ...[more]