Application of density functional theory (DFT) and response surface methodology (RSM) in drug discovery

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Application of density functional theory (DFT) and response surface methodology (RSM) in drug discovery

Cited by 5 publications

References 56 publications

Green synthesis, density functional theory (DFT), molecular docking, molecular dynamics simulation and biological activity of 1,2,3,4-tetrahydropyrimidine-5-carbonitrile derivatives as PLA2 and proteinase K inhibitors

Green synthesis, density functional theory (DFT), molecular docking, molecular dynamics simulation and biological activity of 1,2,3,4-tetrahydropyrimidine-5-carbonitrile derivatives as PLA2 and proteinase K inhibitors

Elucidation of escitalopram oxalate and related antidepressants as putative inhibitors of PTP4A3/PRL-3 protein in hepatocellular carcinoma: A multi-computational investigation

Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges

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