Correcting the impact of docking pose generation error on binding affinity prediction.
Authors
Li H, Leung KS, Wong MH, Ballester PJ
Summary
Pose generation error is usually quantified as the difference between the geometry of the pose generated by the docking software and that of the same molecule co-crystallised with the considered protein. Surprisingly, the impact of this error on binding affinity prediction is yet to be systematically analysed across diverse protein-ligand complexes.
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