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Updated: Nov 2, 2025

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System
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Virtual screening on the web for drug repurposing: a primer.

Yu Wai Chen1, Chin-Pang Bennu Yiu2, Kwok-Yin Wong1

  • 1Department of Applied Biology and Chemical Technology and State Key Laboratory of Chemical Biology and Drug Discovery, The Hong Kong Polytechnic University, Hunghom, Hong Kong, China.

Journal of Biological Methods
|June 9, 2021
PubMed
Summary

This study presents a free online tool, MTiOpenScreen, for virtual drug screening against targets like the SARS-CoV-2 main protease. It guides users through preparing protein structures and running screenings to identify potential drug compounds.

Keywords:
AutoDock VinaSARS-CoV-2approved drugmain proteasevirtual screening

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Area of Science:

  • Computational chemistry
  • Drug discovery
  • Structural biology

Background:

  • The SARS-CoV-2 main protease is a critical target for antiviral drug development.
  • In silico screening offers a cost-effective and efficient method for identifying potential drug candidates.

Purpose of the Study:

  • To provide a detailed protocol for performing virtual screening using the MTiOpenScreen web service.
  • To demonstrate the application of MTiOpenScreen using the SARS-CoV-2 main protease as a case study.

Main Methods:

  • Utilizing the MTiOpenScreen web-based platform for virtual screening.
  • Preparing protein target structures from the Protein Data Bank, including coordinate file refinement.
  • Defining screening parameters, including target structure upload and search volume definition by critical residues.

Main Results:

  • Successful generation of a ranked list of approved drug compounds docked to the target protein.
  • Demonstration of the virtual screening protocol using SARS-CoV-2 main protease.

Conclusions:

  • MTiOpenScreen provides a user-friendly and accessible platform for non-commercial researchers to conduct virtual drug screening.
  • The protocol facilitates the identification of potential drug leads through structure-based virtual screening.