Unveiling G-protein coupled receptor kinase-5 inhibitors for chronic degenerative diseases: Multilayered prioritization employing explainable machine learning-driven multi-class QSAR, ligand-based pharmacophore and free energy-inspired molecular simulation
Arnab Bhattacharjee, Supratik Kar, Probir Kumar Ojha
Topics & Concepts
PharmacophoreQuantitative structure–activity relationshipPrioritizationClass (philosophy)Ligand (biochemistry)Computational biologyComputer scienceChemistryArtificial intelligenceReceptorBiologyMachine learningBiochemistryEngineeringManagement scienceComputational Drug Discovery MethodsReceptor Mechanisms and Signaling