Discovery of new Cdc2-like kinase 4 (CLK4) inhibitors via pharmacophore exploration combined with flexible docking-based ligand/receptor contact fingerprints and machine learning
Mai Fayiz Al-Tawil, Safa Daoud, Ma’mon M. Hatmal, Mutasem O. Taha · RSC Advances · 2022
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.