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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Detalles Bibliográficos
Autores principales: Swift, Robert V., Jusoh, Siti A., Offutt, Tavina L., Li, Eric S., Amaro, Rommie E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2016
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4881196/
https://www.ncbi.nlm.nih.gov/pubmed/27097522
http://dx.doi.org/10.1021/acs.jcim.5b00684

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4881196/
https://www.ncbi.nlm.nih.gov/pubmed/27097522
http://dx.doi.org/10.1021/acs.jcim.5b00684

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