QSAR study of tetrahydropteridin derivatives as polo-like kinase 1(PLK1) Inhibitors with molecular docking and dynamics study

2-Amino Thiazole Derivatives as Prospective Aurora Kinase Inhibitors against Breast Cancer: QSAR, ADMET Prediction, Molecular Docking, and Molecular Dynamic Simulation Studies

“…To produce low-energy conformers of the selected target compounds, geometry optimization and Avogadro’s tool were applied . The best available low-energy conformers for each ligand were chosen for the docking investigations. , …”