Evaluating point-prediction uncertainties in neural networks for protein-ligand binding prediction.

Fan, Ya Ju; Allen, Jonathan E; McLoughlin, Kevin S; Shi, Da; Bennion, Brian J; Zhang, Xiaohua; Lightstone, Felice C

Fan, Ya Ju; Allen, Jonathan E; McLoughlin, Kevin S; Shi, Da; Bennion, Brian J; Zhang, Xiaohua; Lightstone, Felice C.

Afiliação

Fan YJ; Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, 7000 East Ave., Livermore, CA, USA.
Allen JE; Biological Science and Security Center, Lawrence Livermore National Laboratory, Livermore, CA, USA.
McLoughlin KS; Biological Science and Security Center, Lawrence Livermore National Laboratory, Livermore, CA, USA.
Shi D; Biomedical Informatics and Data Science Directorate, Frederick National Laboratory for Cancer Research, Frederick, MD, USA.
Bennion BJ; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA, USA.
Zhang X; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA, USA.
Lightstone FC; Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA, USA.

Artif Intell Chem ; 1(1)2023 Jun.

Article em En | MEDLINE | ID: mdl-37583465

Palavras-chave

Applicability domain; Drug discovery; Neural networks; Uncertainty quantification

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Artif Intell Chem Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Estados Unidos

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