Using computational bioactivity prediction models we identified phosphodiesterase 3B (PDE3B) and cathepsin L as macromolecular targets of de novo designed compounds. By disclosing the most potent cathepsin L activator known to date, small molecule repurposing by target panel prediction represents a feasible route towards innovative leads for chemical biology and molecular medicine.
T. Rodrigues, Y. Lin, M. Hartenfeller, S. Renner, Y. F. Lim and G. Schneider, Chem. Commun., 2015, 51, 7478 DOI: 10.1039/C5CC01376C
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