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Discrete Molecular Dynamics Distinguishes Nativelike Binding Poses from Decoys in Difficult Targets

Virtual screening is one of the major tools used in computer-aided drug discovery. In structure-based virtual screening, the scoring function is critical to identifying the correct docking pose and accurately predicting the binding affinities of compounds. However, the performance of existing scorin...

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Detalhes bibliográficos
Main Authors: Proctor, Elizabeth A., Yin, Shuangye, Tropsha, Alexander, Dokholyan, Nikolay V.
Formato: Artigo
Idioma:Inglês
Publicado em: The Biophysical Society 2012
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3250674/
https://ncbi.nlm.nih.gov/pubmed/22225808
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2011.11.4008
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