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...
| Published in: | Journal of Chemical Information and Modeling |
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| Main Author: | |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society
2016
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| Online Access: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84971219993&doi=10.1021%2facs.jcim.5b00684&partnerID=40&md5=e1c545b7d790cb97afa869b05c307181 |