Illustrated Procedure to Perform Molecular Docking Using PyRx and Biovia Discovery Studio Visualizer: A Case Study of 10kt With Atropine

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.