Rational drug repurposing for cancer by inclusion of the unbiased molecular dynamics simulation in the structure-based virtual screening approach: Challenges and breakthroughs
Farzin Sohraby, Hassan Aryapour
Topics & Concepts
Drug repositioningVirtual screeningRepurposingPipeline (software)Computer scienceDrug discoveryIn silicoDrugRisk analysis (engineering)Biochemical engineeringBioinformaticsEngineeringPharmacologyMedicineChemistryBiologyGeneBiochemistryProgramming languageWaste managementComputational Drug Discovery MethodsCancer therapeutics and mechanismsSynthesis and biological activity