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Structure-Based Pharmacophores for Virtual Screening.

Martin Löwer1, Ewgenij Proschak2

  • 1Institute for Translational Oncology (TrOn), Gutenberg University Mainz, Langenbeckstr. 1, Building 708, D-55131 Mainz.

Molecular Informatics
|July 29, 2016
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Summary
This summary is machine-generated.

This study explores advanced pharmacophore modeling techniques for drug discovery when no ligand information is available. It reviews methods for creating and validating these models, aiding virtual screening efforts.

Keywords:
Molecular modelingPharmacophoreStructure-based drug designVirtual screening

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Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Drug discovery

Background:

  • Pharmacophores define critical interactions in receptor-ligand complexes.
  • Ligand-based pharmacophore modeling is established, but application without a ligand is challenging.

Purpose of the Study:

  • To summarize recent approaches for deriving and evaluating pharmacophore models using limited information, such as homology models.
  • To discuss the application of these models in virtual screening.

Main Methods:

  • Review of geometrical and potential-based methodologies for pharmacophore model derivation.
  • Evaluation of methods using limited binding site information (e.g., homology models).

Main Results:

  • Successful applications of derived pharmacophore models in virtual screening problems are described.
  • Discussion of the advantages and limitations of current state-of-the-art methods.

Conclusions:

  • Pharmacophore modeling without a ligand is a sophisticated but developing area.
  • Future perspectives for advancing these methods in drug discovery are outlined.