Cooperation of structural motifs controls drug selectivity in cyclin-dependent kinases: an advanced theoretical analysis.

Wang, Lingling; Xu, Lei; Wang, Zhe; Hou, Tingjun; Hao, Haiping; Sun, Huiyong

Wang, Lingling; Xu, Lei; Wang, Zhe; Hou, Tingjun; Hao, Haiping; Sun, Huiyong.

Afiliação

Wang L; Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, Jiangsu, P. R. China.
Xu L; Institute of Bioinformatics and Medical Engineering, Jiangsu University of Technology, Changzhou 213001, Jiangsu, P. R. China.
Wang Z; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, P. R. China.
Hao H; State Key Laboratory of Natural Medicines, Key Lab of Drug Metabolism and Pharmacokinetics, China Pharmaceutical University, 210009 Nanjing, China.
Sun H; Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing 210009, Jiangsu, P. R. China.

Brief Bioinform ; 24(1)2023 01 19.

Article em En | MEDLINE | ID: mdl-36578163

Assuntos

Quinases Ciclina-Dependentes; Simulação de Dinâmica Molecular; Quinases Ciclina-Dependentes/metabolismo; Ligantes; Ligação Proteica; Termodinâmica

Palavras-chave

community network analysis; end-point binding free energy calculation; pathway decomposition; principle component analysis; umbrella sampling

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Texto completo: 1 Bases de dados: MEDLINE Assunto principal: Quinases Ciclina-Dependentes / Simulação de Dinâmica Molecular Idioma: En Revista: Brief Bioinform Assunto da revista: BIOLOGIA / INFORMATICA MEDICA Ano de publicação: 2023 Tipo de documento: Article

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