Illustrated Procedure to Perform Molecular Docking Using PyRx and Biovia Discovery Studio Visualizer: A Case Study of 10kt With Atropine
Peter Folorunsho Ayodele, Adekunle Toyin Bamigbade, Ololade Omolara Bamigbade, Isaac Abiodun Adeniyi, Esther Shiminenge Tachin, Abiodun Joseph Seweje, Samuel Tobi Farohunbi
Abstract
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.
Topics & Concepts
Docking (animal)Computer scienceDrug discoveryStudioComputational biologySoftware engineeringChemistryBiologyMedicineBiochemistryTelecommunicationsNursingComputational Drug Discovery MethodsGenetics, Bioinformatics, and Biomedical Research