Discovery of natural MCL1 inhibitors using pharmacophore modelling, QSAR, docking, ADMET, molecular dynamics, and DFT analysis
Uddalak Das, Tathagata Chanda, Jitendra Kumar, Anitha Peter
Topics & Concepts
PharmacophoreQuantitative structure–activity relationshipDocking (animal)Molecular dynamicsChemistryComputational biologyComputational chemistryStereochemistryBiologyMedicineNursingComputational Drug Discovery MethodsSynthesis and biological activityBioactive Compounds and Antitumor Agents