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Machine Learning Models Based on Molecular Fingerprints and an Extreme Gradient Boosting Method Lead to the Discovery of JAK2 Inhibitors.
Yang, Minjian; Tao, Bingzhong; Chen, Chengjuan; Jia, Wenqiang; Sun, Shaolei; Zhang, Tiantai; Wang, Xiaojian.
Afiliación
  • Yang M; State Key Laboratory of Bioactive Substances and Functions of Natural Medicines, Institute of Materia Medica , Peking Union Medical College and Chinese Academy of Medical Sciences , Beijing 100050 , P.R. China.
  • Tao B; Joint Laboratory of Artificial Intelligence of the Institute of Materia Medica and Yuan Qi Zhi Yao , Beijing 100050 , P.R. China.
  • Chen C; Joint Laboratory of Artificial Intelligence of the Institute of Materia Medica and Yuan Qi Zhi Yao , Beijing 100050 , P.R. China.
  • Jia W; State Key Laboratory of Bioactive Substances and Functions of Natural Medicines, Institute of Materia Medica , Peking Union Medical College and Chinese Academy of Medical Sciences , Beijing 100050 , P.R. China.
  • Sun S; State Key Laboratory of Bioactive Substances and Functions of Natural Medicines, Institute of Materia Medica , Peking Union Medical College and Chinese Academy of Medical Sciences , Beijing 100050 , P.R. China.
  • Zhang T; Joint Laboratory of Artificial Intelligence of the Institute of Materia Medica and Yuan Qi Zhi Yao , Beijing 100050 , P.R. China.
  • Wang X; State Key Laboratory of Bioactive Substances and Functions of Natural Medicines, Institute of Materia Medica , Peking Union Medical College and Chinese Academy of Medical Sciences , Beijing 100050 , P.R. China.
J Chem Inf Model ; 59(12): 5002-5012, 2019 12 23.
Article en En | MEDLINE | ID: mdl-31746601

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Inhibidores de Proteínas Quinasas / Janus Quinasa 2 / Descubrimiento de Drogas / Aprendizaje Automático Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2019 Tipo del documento: Article

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Inhibidores de Proteínas Quinasas / Janus Quinasa 2 / Descubrimiento de Drogas / Aprendizaje Automático Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2019 Tipo del documento: Article