CASTELO: clustered atom subtypes aided lead optimization - a combined machine learning and molecular modeling method - researchr publication

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Leili Zhang, Giacomo Domeniconi, Chih-Chieh Yang, Seung Gu Kang, Ruhong Zhou, Guojing Cong. CASTELO: clustered atom subtypes aided lead optimization - a combined machine learning and molecular modeling method. BMC Bioinformatics, 22(1):338, 2021. [doi]

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