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Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening

In structure-based virtual screening, compound ranking through a consensus of scores from a variety of docking programs or scoring functions, rather than ranking by scores from a single program, provides better predictive performance and reduces target performance variability. Here we compare tradit...

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Detalhes bibliográficos
Publicado no:J Chem Inf Model
Main Authors: Ericksen, Spencer S., Wu, Haozhen, Zhang, Huikun, Michael, Lauren A., Newton, Michael A., Hoffmann, F. Michael, Wildman, Scott A.
Formato: Artigo
Idioma:Inglês
Publicado em: 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5872818/
https://ncbi.nlm.nih.gov/pubmed/28654262
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.7b00153
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