Knowledge-Based Methods to Train and Optimize Virtual Screening Ensembles

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Knowledge-Based Methods to Train and Optimize Virtual Screening Ensembles

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 molecules, ensemble dockin...

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Bibliographic Details
Published in:	Journal of Chemical Information and Modeling
Main Author:	Swift R.V.; Jusoh S.A.; Offutt T.L.; Li E.S.; Amaro R.E.
Format:	Article
Language:	English
Published:	American Chemical Society 2016
Online Access:	https://www.scopus.com/inward/record.uri?eid=2-s2.0-84971219993&doi=10.1021%2facs.jcim.5b00684&partnerID=40&md5=e1c545b7d790cb97afa869b05c307181

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