Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization - 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; et al. (ChemRxiv)
Keywords: Artificial Intelligence; Biological and Medicinal Chemistry; Chemistry; Chemoinformatics - Computational Chemistry; Machine Learning; Organic Chemistry; Theoretical and Computational Chemistry