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Avalanche for shape and feature-based virtual screening with 3D alignment.

David J Diller1,2, Nancy D Connell3, William J Welsh4

  • 1Snowdon, Inc., Princeton, NJ, 08540, USA. djrdiller@gmail.com.

Journal of Computer-Aided Molecular Design
|October 14, 2015
PubMed
Summary
This summary is machine-generated.

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Avalanche is a new virtual screening tool that uses shape and feature comparisons with 3D alignment to rapidly identify drug candidates. This method enhances hit discovery beyond traditional approaches for drug discovery and patent landscaping.

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Cheminformatics

Background:

  • Virtual screening is crucial for identifying potential drug candidates from large chemical libraries.
  • Existing methods like substructure and fingerprint-based searches have limitations in identifying diverse hits.
  • There is a need for advanced computational tools that can efficiently screen large databases for novel compounds.

Purpose of the Study:

  • To introduce Avalanche, a novel ligand-based virtual screening tool.
  • To demonstrate Avalanche's capability in identifying potential drug candidates missed by conventional methods.
  • To extend Avalanche for patent landscaping in drug discovery.

Main Methods:

  • Avalanche employs a two-step approach: rapid shape/feature-based comparison followed by detailed 3D alignment.
Keywords:
Antibacterial drug discoveryShape matchingThree dimensional alignmentVirtual screening

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  • The tool compares query molecules with compounds in a chemical database.
  • Scoring and re-ranking of candidate conformations are based on 3D alignment for hit identification.

    • Main Results:

    • Two prospective virtual screens demonstrated Avalanche's effectiveness in identifying hits.
    • The tool successfully identified compounds that common search methods would likely miss.
    • The method was extended to support patent landscaping and structural refinement for patentability.

    Conclusions:

    • Avalanche offers a powerful and efficient ligand-based virtual screening approach.
    • The tool significantly improves the discovery of novel drug candidates.
    • Avalanche provides valuable support for drug discovery campaigns and intellectual property strategies.