D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions.

ABSTRACT: The Drug Design Data Resource (D3R) ran Grand Challenge 2015 between September 2015 and February 2016. Two targets served as the framework to test community docking and scoring methods: (1) HSP90, donated by AbbVie and the Community Structure Activity Resource (CSAR), and (2) MAP4K4, donated by Genentech. The challenges for both target datasets were conducted in two stages, with the first stage testing pose predictions and the capacity to rank compounds by affinity with minimal structural data; and the second stage testing methods for ranking compounds with knowledge of at least a subset of the ligand-protein poses. An additional sub-challenge provided small groups of chemically similar HSP90 compounds amenable to alchemical calculations of relative binding free energy. Unlike previous bli

SUBMITTER: Gathiaka S 

PROVIDER: S-EPMC5562487 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature