title: Repurposing de novo designed entities reveals phosphodiesterase 3B and cathepsin L modulators.
abstract: 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.
authors.affiliation: Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland. gisbert.schneider@pharma.ethz.ch.
authors.forename: Tiago
authors.initials: T
authors.lastname: Rodrigues
authors.forename: Yen-Chu
authors.initials: YC
authors.lastname: Lin
authors.forename: Markus
authors.initials: M
authors.lastname: Hartenfeller
authors.forename: Steffen
authors.initials: S
authors.lastname: Renner
authors.forename: Yi Fan
authors.initials: YF
authors.lastname: Lim
authors.forename: Gisbert
authors.initials: G
authors.lastname: Schneider
mesh_terms: D056668:Cathepsin L / Q000037:antagonists & inhibitors / Q000378:metabolism*; D003198:Computer Simulation; D054684:Cyclic Nucleotide Phosphodiesterases, Type 3 / Q000737:chemistry / Q000378:metabolism*; D058987:Phosphodiesterase 3 Inhibitors / Q000737:chemistry* / Q000378:metabolism; D011480:Protease Inhibitors / Q000737:chemistry* / Q000378:metabolism; D011485:Protein Binding; D013329:Structure-Activity Relationship
chemical_list: D058987:Phosphodiesterase 3 Inhibitors; D011480:Protease Inhibitors; D054684:Cyclic Nucleotide Phosphodiesterases, Type 3; D056668:Cathepsin L