Water Network-Augmented Two-State Model for Protein-Ligand Binding Affinity Prediction.

Qu, Xiaoyang; Dong, Lina; Luo, Ding; Si, Yubing; Wang, Binju

Qu, Xiaoyang; Dong, Lina; Luo, Ding; Si, Yubing; Wang, Binju.

Afiliação

Qu X; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China.
Dong L; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China.
Luo D; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China.
Si Y; College of Chemistry, Zhengzhou University, Zhengzhou 450001, P. R. China.
Wang B; State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China.

J Chem Inf Model ; 64(7): 2263-2274, 2024 Apr 08.

Article em En | MEDLINE | ID: mdl-37433009

Assuntos

Proteínas; Água; Ligantes; Bases de Dados de Proteínas; Simulação de Acoplamento Molecular; Proteínas/metabolismo; Ligação Proteica

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Água / Proteínas Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2024 Tipo de documento: Article

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