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Alec Lamens1, Jürgen Bajorath1
1Department of Life Science Informatics, B-IT, LIMES Program, Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 5/6, D-53115 Bonn, Germany.
本研究介绍了一种测试系统,用于理解机器学习 (ML) 在药物发现中的预测. 它使用可解释的人工智能 (XAI) 方法,为化合物活动预测提供化学直观的理由.
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