Figure 1. Discrimination of near native-like (S)-warfarin-bound complex from stable conformations obtained from MD simulations.

A set of conformations of (S)-warfarin-bound complex were generated by MD simulations. Near native-like complex of each variant was sorted from the set of conformations by knowledge-based distribution functions that consider interatomic contacts at varied distances. The distance bins are derived from interatomic contacts between small molecules and proteins deposited in Cambridge Structural Database (CSD).