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

Authors

  • Peter Folorunsho Ayodele
  • Adekunle Bamigbade
  • Ololade Omolara Bamigbade
  • Isaac Abiodun Adeniyi
  • Esther Shiminenge Tachin
  • Abiodun Joseph Seweje
  • Samuel Tobi Farohunbi

DOI:

https://doi.org/10.36877/pddbs.a0000424

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.

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Published

2023-12-20

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Section

METHODS ARTICLE
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