Table_2.xls (5.5 kB)

Cross-docking results comparison between ADFR and AutoDock Vina with 0, 4, 10, 12 flexible receptor side-chains.

dataset

posted on 2015-12-02, 03:33 authored by Pradeep Anand Ravindranath, Stefano Forli, David S. Goodsell, Arthur J. Olson, Michel F. Sanner

The left section (“Flexible side-chains”) show the number of side-chains considered flexible in each docking and the corresponding number of rotatable χ angles. The right section reports the number of systems (and percentage) for which the ligand-RMSD of the lowest energy solutions found by ADFR and AutoDock Vina are less than 2.5Å (rank 1) or a correctly docked solution is within the 10 top solutions (rank < 10).

Cross-docking results comparison between ADFR and AutoDock Vina with 0, 4, 10, 12 flexible receptor side-chains.