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.
Publication types
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Research Support, Non-U.S. Gov't
MeSH terms
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Cathepsin L / antagonists & inhibitors
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Cathepsin L / metabolism*
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Computer Simulation
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Cyclic Nucleotide Phosphodiesterases, Type 3 / chemistry
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Cyclic Nucleotide Phosphodiesterases, Type 3 / metabolism*
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Phosphodiesterase 3 Inhibitors / chemistry*
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Phosphodiesterase 3 Inhibitors / metabolism
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Protease Inhibitors / chemistry*
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Protease Inhibitors / metabolism
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Protein Binding
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Structure-Activity Relationship
Substances
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Phosphodiesterase 3 Inhibitors
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Protease Inhibitors
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Cyclic Nucleotide Phosphodiesterases, Type 3
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Cathepsin L