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SLASH: a program for analysing the functional groups in molecules

D A Cosgrove1, P Willett

  • 1Zeneca Pharmaceuticals, Macclesfield, Cheshire, UK.

Journal of Molecular Graphics & Modelling
|October 23, 1998
PubMed
Summary
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The program SLASH analyzes compound functional groups for high-throughput screening. This method aids in understanding compound activity and determining molecular similarity.

Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Drug discovery

Background:

  • High-throughput screening (HTS) generates large datasets of compound activity.
  • Analyzing functional groups is crucial for understanding structure-activity relationships.
  • Efficient methods are needed to process and interpret HTS data.

Purpose of the Study:

  • To describe the SLASH program for functional group analysis of compounds.
  • To evaluate the utility of functional groups in analyzing compound activity in HTS.
  • To explore functional group fragments for determining compound similarity.

Main Methods:

  • Development and application of the SLASH program.
  • Analysis of functional group composition in chemical libraries.

Related Experiment Videos

  • Correlation of functional groups with biological activity data from HTS.
  • Utilizing functional group fragments for similarity assessments.

    • Main Results:

    • The SLASH program enables large-scale analysis of compound functional groups.
    • Functional groups are valuable for interpreting compound activities in HTS.
    • Functional group fragments effectively determine similarity within compound sets.

    Conclusions:

    • The SLASH program is a useful tool for cheminformatics and drug discovery.
    • Functional group analysis enhances the interpretation of HTS results.
    • This approach facilitates efficient compound library analysis and similarity searching.