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A Free Web-Based Protocol to Assist Structure-Based Virtual Screening Experiments.

Nathalie Lagarde1, Elodie Goldwaser2, Tania Pencheva3

  • 1Laboratoire GBCM, EA7528, Conservatoire National des Arts et Métiers, 2 Rue Conté, Hésam Université, 75003 Paris, France. nathalie.lagarde@lecnam.net.

International Journal of Molecular Sciences
|September 25, 2019
PubMed
Summary
This summary is machine-generated.

This study introduces a free, web-based virtual screening protocol to accelerate drug discovery. The tool efficiently identifies promising small molecules for chemical biology and drug development.

Keywords:
ADME-Toxdockingmolecular mechanicsstructure refinementvirtual screeningweb server

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Area of Science:

  • Chemical Biology
  • Drug Discovery
  • Computational Chemistry

Background:

  • Drug discovery is complex and expensive.
  • In silico screening aids in identifying and optimizing bioactive molecules.
  • Existing methods can be enhanced for efficiency and accessibility.

Purpose of the Study:

  • To present a free, user-friendly web-based protocol for small-molecule virtual screening.
  • To integrate ADME-Tox filtering, docking, and molecular mechanics optimization.
  • To facilitate the identification of novel drug candidates.

Main Methods:

  • Utilized FAF-Drugs4 for ADME-Tox filtering.
  • Employed MTiOpenScreen for docking-based virtual screening.
  • Applied AMMOS2 for molecular mechanics optimization.
  • Implemented the protocol on the RPBS platform.

Main Results:

  • Successfully screened 4574 approved drugs against three cancer targets.
  • Identified active drugs within the top-ranked compounds.
  • Demonstrated the protocol's ability to guide the discovery of promising molecules.

Conclusions:

  • The developed web-based protocol is effective for virtual screening.
  • It streamlines the identification of potential drug candidates.
  • The tool supports advancements in chemical biology and drug discovery.