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

BACKGROUND: 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 s...

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Pubblicato in:BMC Bioinformatics
Autori principali: Li, Hongjian, Leung, Kwong-Sak, Wong, Man-Hon, Ballester, Pedro J.
Natura: Artigo
Lingua:Inglês
Pubblicazione: BioMed Central 2016
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5046193/
https://ncbi.nlm.nih.gov/pubmed/28185549
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s12859-016-1169-4
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