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Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-based Pose Scoring and Physical Force Field-based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening

Poor performance of scoring functions is a well-known bottleneck in structure-based virtual screening, which is most frequently manifested in the scoring functions’ inability to discriminate between true ligands versus known non-binders (therefore designated as binding decoys). This deficiency leads...

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Detalhes bibliográficos
Main Authors: Hsieh, Jui-Hua, Yin, Shuangye, Wang, Xiang S., Liu, Shubin, Dokholyan, Nikolay V., Tropsha, Alexander
Formato: Artigo
Idioma:Inglês
Publicado em: 2011
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Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3264743/
https://ncbi.nlm.nih.gov/pubmed/22017385
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci2002507
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