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LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP.
Wang, Yitian; Xiong, Jiacheng; Xiao, Fu; Zhang, Wei; Cheng, Kaiyang; Rao, Jingxin; Niu, Buying; Tong, Xiaochu; Qu, Ning; Zhang, Runze; Wang, Dingyan; Chen, Kaixian; Li, Xutong; Zheng, Mingyue.
Afiliação
  • Wang Y; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.
  • Xiong J; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China.
  • Xiao F; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.
  • Zhang W; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China.
  • Cheng K; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.
  • Rao J; Nanjing University of Chinese Medicine, 138 Xianlin Road, Nanjing, 210023, China.
  • Niu B; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.
  • Tong X; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China.
  • Qu N; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.
  • Zhang R; Nanjing University of Chinese Medicine, 138 Xianlin Road, Nanjing, 210023, China.
  • Wang D; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.
  • Chen K; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China.
  • Li X; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China.
  • Zheng M; University of Chinese Academy of Sciences, No. 19A Yuquan Road, Beijing, 100049, China.
J Cheminform ; 15(1): 76, 2023 Sep 05.
Article em En | MEDLINE | ID: mdl-37670374
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article