D3CARP: a comprehensive platform with multiple-conformation based docking, ligand similarity search and deep learning approaches for target prediction and virtual screening.

Shi, Yulong; Zhang, Xinben; Yang, Yanqing; Cai, Tingting; Peng, Cheng; Wu, Leyun; Zhou, Liping; Han, Jiaxin; Ma, Minfei; Zhu, Weiliang; Xu, Zhijian

Shi, Yulong; Zhang, Xinben; Yang, Yanqing; Cai, Tingting; Peng, Cheng; Wu, Leyun; Zhou, Liping; Han, Jiaxin; Ma, Minfei; Zhu, Weiliang; Xu, Zhijian.

Afiliación

Shi Y; State Key Laboratory of Drug Research; Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
Zhang X; State Key Laboratory of Drug Research; Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Yang Y; State Key Laboratory of Drug Research; Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
Cai T; State Key Laboratory of Drug Research; Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Peng C; State Key Laboratory of Drug Research; Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
Wu L; State Key Laboratory of Drug Research; Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
Zhou L; State Key Laboratory of Drug Research; Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
Han J; State Key Laboratory of Drug Research; Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Ma M; State Key Laboratory of Drug Research; Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China.
Zhu W; State Key Laboratory of Drug Research; Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China. Electronic address: wlzhu@simm.ac.cn.
Xu Z; State Key Laboratory of Drug Research; Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China; School of Pharmacy, University of Chinese Academy of Sciences, Beijing 100049, China. Electronic address: zjxu@simm.ac.cn.

Comput Biol Med ; 164: 107283, 2023 09.

Article en En | MEDLINE | ID: mdl-37536095

Asunto(s)

Aprendizaje Profundo; Simulación del Acoplamiento Molecular; Ligandos; Reproducibilidad de los Resultados; Algoritmos; Unión Proteica

Palabras clave

Deep learning; Ligand similarity search; Molecular docking; Target prediction; Virtual screening

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Aprendizaje Profundo Tipo de estudio: Diagnostic_studies / Prognostic_studies / Risk_factors_studies / Screening_studies Idioma: En Revista: Comput Biol Med Año: 2023 Tipo del documento: Article País de afiliación: China

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