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Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?
Gu, Shukai; Shen, Chao; Yu, Jiahui; Zhao, Hong; Liu, Huanxiang; Liu, Liwei; Sheng, Rong; Xu, Lei; Wang, Zhe; Hou, Tingjun; Kang, Yu.
Afiliación
  • Gu S; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
  • Shen C; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
  • Yu J; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
  • Zhao H; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
  • Liu H; Faculty of Applied Science, Macao Polytechnic University, Macao, SAR, China.
  • Liu L; Advanced Computing and Storage Laboratory, Central Research Institute, 2012 Laboratories, Huawei Technologies Co., Ltd., Shenzhen 518129, Guangdong, China.
  • Sheng R; Health Technology Development Dept, Huawei Device Co., Ltd., Dongguan 523808, Guangdong, China.
  • Xu L; Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology, Changzhou 213001, China.
  • Wang Z; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
  • Hou T; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
  • Kang Y; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China.
Brief Bioinform ; 24(2)2023 03 19.
Article en En | MEDLINE | ID: mdl-36681903
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Proteínas / Simulación de Dinámica Molecular Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Brief Bioinform Asunto de la revista: BIOLOGIA / INFORMATICA MEDICA Año: 2023 Tipo del documento: Article País de afiliación: China
Texto completo
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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Proteínas / Simulación de Dinámica Molecular Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Brief Bioinform Asunto de la revista: BIOLOGIA / INFORMATICA MEDICA Año: 2023 Tipo del documento: Article País de afiliación: China