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Sep 2016 BMC bioinformatics

Correcting the impact of docking pose generation error on binding affinity prediction.


Li H, Leung KS, Wong MH, Ballester PJ


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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