Docking-based 3D-QSAR, molecular dynamics simulation studies and virtual screening of novel ONC201 analogues targeting Mitochondrial ClpP
Tang Li, Wan Pang, Jie Wang, Zesheng Zhao, Xiaoli zhang, Liping Cheng
Topics & Concepts
ChemistryMolecular dynamicsQuantitative structure–activity relationshipDocking (animal)Hydrogen bondPyrimidineMolecular modelStereochemistrySmall moleculeVirtual screeningMoleculeComputational biologyCombinatorial chemistryComputational chemistryBiochemistryOrganic chemistryNursingBiologyMedicineATP Synthase and ATPases ResearchComputational Drug Discovery MethodsRNA and protein synthesis mechanisms