In silico design of novel Pyrazole derivatives containing thiourea skeleton as anti-cancer agents using: 3D QSAR, Drug-Likeness studies, ADMET prediction and molecular docking
L. El Mchichi, Abdellah El Aissouq, Rania Kasmi, Assia Belhassan, Reda El-Mernissi, Abdelkrim Ouammou, Tahar Lakhlifi, Mohammed Bouachrıne
Topics & Concepts
Quantitative structure–activity relationshipPyrazoleThioureaIn silicoChemistryDocking (animal)Test setStereochemistryTraining setMolecular modelCombinatorial chemistryComputational biologyComputer scienceOrganic chemistryBiochemistryBiologyArtificial intelligenceGeneMedicineNursingComputational Drug Discovery MethodsSynthesis and biological activityClick Chemistry and Applications