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

Dimitar Yonchev1, Jürgen Bajorath2

  • 1Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Endenicher Allee 19c, 53115, Bonn, Germany.

Journal of Computer-Aided Molecular Design
|October 5, 2020
PubMed

Keywords:
Activity predictionAnalog seriesChemical saturationGenerative deep learningLead optimizationSAR progression

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