Quantitative prediction model for affinity of drug-target interactions based on molecular vibrations and overall system of ligand-receptor.

Wang, Xian-Rui; Cao, Ting-Ting; Jia, Cong Min; Tian, Xue-Mei; Wang, Yun

Wang, Xian-Rui; Cao, Ting-Ting; Jia, Cong Min; Tian, Xue-Mei; Wang, Yun.

Afiliação

Wang XR; Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China.
Cao TT; Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China.
Jia CM; Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China.
Tian XM; Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China.
Wang Y; Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China. wangyun@bucm.edu.cn.

BMC Bioinformatics ; 22(1): 497, 2021 Oct 14.

Article em En | MEDLINE | ID: mdl-34649499

Assuntos

Preparações Farmacêuticas; Vibração; Ligantes; Simulação de Acoplamento Molecular; Relação Quantitativa Estrutura-Atividade

Palavras-chave

Chemical composition; Drugtarget affinity; Drugtarget interactions; Molecular vibrations; Random forest

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Vibração / Preparações Farmacêuticas Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: BMC Bioinformatics Assunto da revista: INFORMATICA MEDICA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China

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