Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles

[Image: see text] Ensemble docking can be a successful virtual screening technique that addresses the innate conformational heterogeneity of macromolecular drug targets. Yet, lacking a method to identify a subset of conformational states that effectively segregates active and inactive small molecule...

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Foilsithe in:J Chem Inf Model
Main Authors: Swift, Robert V., Jusoh, Siti A., Offutt, Tavina L., Li, Eric S., Amaro, Rommie E.
Formáid: Artigo
Teanga:Inglês
Foilsithe: American Chemical Society 2016
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC4881196/
https://ncbi.nlm.nih.gov/pubmed/27097522
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.5b00684
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