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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2016
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| 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 |