Discovery of new Cdc2-like kinase 4 (CLK4) inhibitors via pharmacophore exploration combined with flexible docking-based ligand/receptor contact fingerprints and machine learning

Ligand-based pharmacophores, ligand–receptor contact fingerprints, physicochemical descriptors and machine learning were combined to probe binding of potent CLK4 antagonists. GFA-SVR gave the best model. Virtual screening identified 3 nanomolar hits.