Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization

• Published in: ChemRxiv
• Main Authors: Nippa, David F., Atz, Kenneth, Stenzhorn, Yannick, Müller, Alex T., Tosstorff, Andreas, Benz, Jörg, Binch, Hayley, Bürkler, Markus, Haider, Achi, Heer, Dominik, Hochstrasser, Remo, Kramer, Christian, Reutlinger, Michael, Schneider, Petra, Shema, Thierry, Topp, Andreas, Walter, Alexander, Wittwer, Matthias B., Wolfard, Jens, Kuhn, Bernd, van der Stelt, Mario, Martin, Rainer E., Grether, Uwe, Schneider, Gisbert
• Format: Paper
• Language: English
• Edition: 2
• Subjects: Artificial Intelligence; Biological and Medicinal Chemistry; Chemistry; Chemoinformatics - Computational Chemistry; Machine Learning; Organic Chemistry; Theoretical and Computational Chemistry

The rapid and economical synthesis of novel bioactive compounds remains a significant hurdle in drug discovery efforts. This study demonstrates an integrated medicinal chemistry workflow that effectively diversifies hit and lead structures, enabling an efficient acceleration of the critical hit-to-l...