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Generative adversarial network (GAN) model-based design of potent SARS-CoV-2 Mpro inhibitors using the electron density of ligands and 3D binding pockets: insights from molecular docking, dynamics simulation, and MM-GBSA analysis

Annesha Chakraborty, Vignesh Krishnan, Subbiah Thamotharan

2024Molecular Diversity8 citationsDOI

Topics & Concepts

Docking (animal)AutoDockMolecular dynamicsChemistryMoleculeDrug discoverySmall moleculeCombinatorial chemistryComputational chemistryComputational biologyBiochemistryBiologyMedicineOrganic chemistryGeneIn silicoNursingComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics
Generative adversarial network (GAN) model-based design of potent SARS-CoV-2 Mpro inhibitors using the electron density of ligands and 3D binding pockets: insights from molecular docking, dynamics simulation, and MM-GBSA analysis | Litcius