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Using machine learning to improve ensemble docking for drug discovery

Ensemble docking has provided an inexpensive method to account for receptor flexibility in molecular docking for virtual screening. Unfortunately, as there is no rigorous theory to connect the docking scores from multiple structures to measured activity, researchers have not yet come up with effecti...

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Foilsithe in:Proteins
Main Authors: Chandak, Tanay, Mayginnes, John P., Mayes, Howard, Wong, Chung F.
Formáid: Artigo
Teanga:Inglês
Foilsithe: 2020
Ábhair:
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC7815257/
https://ncbi.nlm.nih.gov/pubmed/32401384
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/prot.25899
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