Litcius/Paper detail

Machine learning-guided repurposing of FDA-approved quinolones as dual cholinesterase inhibitors: A multi-level docking, molecular dynamics, DFT, and SHAP-based analysis

Cüneyt Türkeş

2025Journal of Molecular Graphics and Modelling12 citationsDOI

Topics & Concepts

ChemistryButyrylcholinesteraseIn silicoDocking (animal)AcetylcholinesteraseComputational biologyNorfloxacinPyridazineContext (archaeology)PharmacologyCholinesteraseDrug repositioningBinding siteEnzymeRepurposingBinding affinitiesPlasma protein bindingStereochemistryBiochemistryQuantitative structure–activity relationshipCholinergicMolecular dynamicsCholinesterase and Neurodegenerative DiseasesComputational Drug Discovery MethodsEnzyme function and inhibition
Machine learning-guided repurposing of FDA-approved quinolones as dual cholinesterase inhibitors: A multi-level docking, molecular dynamics, DFT, and SHAP-based analysis | Litcius