Discrimination of near native-like (<i>S</i>)-warfarin-bound complex from stable conformations obtained from MD simulations.

<p>A set of conformations of (<i>S</i>)-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).