Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity
Ali Alsalme, T. Pooventhiran, Nabil Al‐Zaqri, D. Jagadeeswara Rao, Siriki Srinivasa Rao, Renjith Thomas
Topics & Concepts
Density functional theoryDocking (animal)ElectrophileIntermolecular forceChemistryComputational chemistryDrug repositioningMoleculeComputational biologyBiologyDrugBiochemistryMedicineOrganic chemistryCatalysisPharmacologyNursingSynthesis and biological activitySynthesis and Biological EvaluationCancer therapeutics and mechanisms