A Robust Machine Learning Framework Built Upon Molecular Representations Predicts CYP450 Inhibition: Toward Precision in Drug Repurposing.

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第一作者： Sotiris,Ouzounis

第一单位： Institute of Chemical Biology, National Hellenic Research Foundation, Athens, Greece.

作者： Sotiris,Ouzounis ^[1] ; Vasilis,Panagiotopoulos ^[2] ; Vivi,Bafiti ^[3] ; Panagiotis,Zoumpoulakis ^[2] ; Dionisis,Cavouras ^[3] ; Ioannis,Kalatzis ^[1] ; Minos-Timotheos,Matsoukas ^[1] ; Theodora,Katsila ^[4]

作者单位： Institute of Chemical Biology, National Hellenic Research Foundation, Athens, Greece. ^[1] Department of Biomedical Engineering, University of West Attica, Egaleo, Greece. ^[2] Cloudpharm PC, Athens, Greece. ^[3] Department of Food Science and Technology, University of West Attica, Egaleo, Greece. ^[4]

关键词 ADME-Tox cytochrome P450 drug repurposing machine learning predictive computational models quantitative structure-activity relationships

主题词人类(Humans);药物重新定位(Drug Repositioning);配体(Ligands);细胞色素P450酶系统(Cytochrome P-450 Enzyme System);蛋白质亚型(Protein Isoforms)

DOI 10.1089/omi.2023.0075

PMID 37406257

发布时间 2023-07-25

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