Progress in Drug Discovery & Biomedical Science · 2023 · 79 citations · 2 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryMolecular PharmacologyComputational Drug DiscoveryLigand BindingMolecular DockingMolecular ModelingMolecular VisualizationProtein-ligand DockingDocking Protocol DevelopmentDocking-based Drug DesignLigand-protein DockingMolecular Docking Software DevelopmentProtein-ligand Docking VisualizationSmall-molecule Docking
Molecular docking is a bioinformatic modeling technique used in structure-based drug design. It has been a vital tool in drug discovery and the study of biological systems. It plays a crucial role in predicting the interactions of small molecules (ligands) with the binding site of a protein of interest. This helps in designing more effective and specific drugs. This tutorial aimed at demonstrating a step-by-step procedure for the combined usage of PyRx and Biovia Discovery Studio visualizer in molecular docking.
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