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Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
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Published on: May 16, 2021

Structure-based virtual screening for novel ligands.

William R Pitt1, Mark D Calmiano, Boris Kroeplien

  • 1Department of Medicinal Chemistry, UCB Pharma, Slough, UK.

Methods in Molecular Biology (Clifton, N.J.)
|June 5, 2013
PubMed
Summary
This summary is machine-generated.

This study outlines computational methods for discovering new drug molecules using high-throughput docking (HTD) and 3D pharmacophore virtual screening. These techniques can identify potential small-molecule tools for biological research and drug development.

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Area of Science:

  • Computational chemistry
  • Drug discovery
  • Structural biology

Background:

  • Computational methods are increasingly vital in the pharmaceutical industry for identifying novel ligands.
  • These methods can also aid in discovering small-molecule tools for biological research.

Purpose of the Study:

  • To describe the essential steps for performing high-throughput docking (HTD) and 3D pharmacophore virtual screening.
  • To provide guidance on initiating virtual screening using a protein structure model.

Main Methods:

  • High-throughput docking (HTD)
  • Three-dimensional (3D) pharmacophore virtual screening
  • Utilizing protein structure models as starting points

Main Results:

  • The described methods are largely software-independent, offering broad applicability.
  • Tips for popular software programs are included.
  • Feasible virtual screening can be performed on modest hardware using free software.

Conclusions:

  • Experimental validation is crucial for any virtual screening hits.
  • Computational screening provides a valuable starting point for identifying potential drug candidates and biological tools.