James B. Dunbar

TL;DR: The Drug Design Data Resource (D3R) ran Grand Challenge 2015 between September 2015 and February 2016, and this overview describes the datasets and the organization of the challenge components, summarizes the results across all submitted predictions, and considers broad conclusions that may be drawn from this collaborative community endeavor.

TL;DR: Poorly scored complexes were found to have ligands that were the same size as those in well-scored complexes, but hydrogen bonding and torsional strain were significantly different, pointing to a need for CSAR to develop data sets of congeneric series with a range of hydrogen-bonding and hydrophobic characteristics and arange of rotatable bonds.

TL;DR: Pose prediction proved to be the most straightforward task, and most methods were able to successfully reproduce binding poses when the crystal structure employed was co-crystallized with a ligand from the same chemical series.

TL;DR: The details of how the data set was initially selected, and the process by which it matured to better fit the needs of the community are presented, underscores the value of a supportive, collaborative effort in moving the field forward.