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Optimal affinity ranking for automated virtual screening validated in prospective D3R Grand Challenges

The goal of virtual screening is to generate a substantially reduced and enriched subset of compounds from a large virtual chemistry space. Critical in these efforts are methods to properly rank the binding affinity of compounds. Prospective evaluations of ranking strategies in the D3R Grand Challen...

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Detalhes bibliográficos
Publicado no:J Comput Aided Mol Des
Main Authors: Wingert, Bentley M., Oerlemans, Rick, Camacho, Carlos J.
Formato: Artigo
Idioma:Inglês
Publicado em: 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5771500/
https://ncbi.nlm.nih.gov/pubmed/28918599
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-017-0065-y
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