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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.

rsc advances

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

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