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

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posted on 02.12.2015, 03:33 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.

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