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BOOMSLANG: a program for combinatorial structure generation

D A Cosgrove1, P W Kenny

  • 1Zeneca Pharmaceuticals, Macclesfield, Cheshire, England.

Journal of Molecular Graphics
|February 1, 1996
PubMed
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This study presents a novel computational method for drug discovery. It uses pharmacophore models to build and screen potential drug structures, optimizing molecular design for better drug candidates.

Area of Science:

  • Computational chemistry
  • Medicinal chemistry
  • Drug discovery

Background:

  • Pharmacophore models are crucial for identifying drug candidates.
  • Existing methods for exploiting pharmacophore models have limitations.

Purpose of the Study:

  • To describe a new approach for utilizing pharmacophore models in drug discovery.
  • To develop a method for assembling and evaluating potential drug structures based on pharmacophore features.

Main Methods:

  • Combinatorial assembly of molecular structures from user-defined fragments.
  • Flexible overlay of assembled structures into a pharmacophore reference frame.
  • Utilizing distance geometry and molecular mechanics for structural analysis.
  • Quantifying pharmacophore match using conformational energy and overlap volume.

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Main Results:

  • The described approach enables the exploitation of pharmacophore models for drug design.
  • Structures can be systematically generated and assessed against pharmacophore requirements.
  • The method provides quantitative metrics for evaluating the quality of the match.

Conclusions:

  • This approach offers a powerful computational tool for accelerating drug discovery.
  • It facilitates the identification of novel drug candidates by effectively leveraging pharmacophore information.
  • The quantitative assessment of molecular fit enhances the efficiency of virtual screening.