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DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodology

Dimitar G. Yonchev, Jürgen Bajorath. DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodology. Journal of Computer-Aided Molecular Design, 34(12):1207-1218, 2020. [doi]

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