Integration of Deep Learning and Sequential Metabolism to Rapidly Screen Dipeptidyl Peptidase (DPP)-IV Inhibitors from <i>Gardenia jasminoides Ellis</i>.

Liu, Huining; Yu, Shuang; Li, Xueyan; Wang, Xinyu; Qi, Dongying; Pan, Fulu; Chai, Xiaoyu; Wang, Qianqian; Pan, Yanli; Zhang, Lei; Liu, Yang

Integration of Deep Learning and Sequential Metabolism to Rapidly Screen Dipeptidyl Peptidase (DPP)-IV Inhibitors from Gardenia jasminoides Ellis.

Liu, Huining; Yu, Shuang; Li, Xueyan; Wang, Xinyu; Qi, Dongying; Pan, Fulu; Chai, Xiaoyu; Wang, Qianqian; Pan, Yanli; Zhang, Lei; Liu, Yang.

Affiliation

Liu H; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Yu S; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Li X; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Wang X; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Qi D; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Pan F; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Chai X; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Wang Q; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.
Pan Y; Institute of Information on Traditional Chinese Medicine, China Academy of Chinese Medical Sciences, Beijing 100700, China.
Zhang L; Institute of Medical Innovation and Research, Peking University Third Hospital, Beijing 100191, China.
Liu Y; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China.

Molecules ; 28(21)2023 Nov 01.

Article in En | MEDLINE | ID: mdl-37959800

Subject(s)

Deep Learning; Dipeptidyl-Peptidase IV Inhibitors; Gardenia; Dipeptidyl-Peptidase IV Inhibitors/pharmacology; Gardenia/chemistry; Iridoid Glycosides/chemistry; Dipeptidyl-Peptidases and Tripeptidyl-Peptidases; Dipeptidyl Peptidase 4; Molecular Docking Simulation

Key words

DPP-IV inhibitor; Gardenia jasminoides Ellis; deep-learning model; genipin 1-gentiobioside; sequential metabolism

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Full text: 1 Database: MEDLINE Traditional Medicines: Medicinas_tradicionales_de_asia / Medicina_china Main subject: Gardenia / Dipeptidyl-Peptidase IV Inhibitors / Deep Learning Language: En Journal: Molecules Year: 2023 Type: Article Affiliation country: China

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