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Molecular surface comparison: application to drug design

F Blaney1, P Finn, R Phippen

  • 1SmithKline Beecham Pharmaceuticals Research Division, Medicinal Research Centre, Harlow, Essex, UK.

Journal of Molecular Graphics
|June 1, 1993
PubMed
Summary
This summary is machine-generated.

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This study introduces an interactive system for comparing molecular surface properties. It aids in exploring molecular similarities using visual and numerical tools for drug discovery.

Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Drug discovery

Background:

  • Comparing molecular surface properties is crucial for understanding structure-activity relationships.
  • Existing methods for molecular comparison can be time-consuming and lack interactive visualization.
  • Accurate comparison of molecular surfaces aids in identifying potential drug candidates.

Purpose of the Study:

  • To present an interactive system for the display and manipulation of molecular surface properties.
  • To enable direct comparison of surface properties between pairs of molecules.
  • To provide tools that complement chemical intuition in molecular analysis.

Main Methods:

  • Utilizing gnomonic projection to map molecular surface properties onto a sphere.

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  • Developing an interactive system for user exploration of molecular similarities.
  • Implementing visual aids such as color-coded field and field difference maps.
  • Incorporating numerical data like the root-mean-square (rms) difference value.

    • Main Results:

    • The system allows for direct, interactive comparison of surface properties between molecules.
    • Visualizations (color-coded maps) and numerical data (rms difference) effectively aid in assessing molecular similarities.
    • The utility of the system was demonstrated through studies on beta-lactam compounds and phosphodiesterase inhibitors.

    Conclusions:

    • The presented interactive system offers an effective approach for comparing molecular surface properties.
    • This tool enhances the process of identifying and analyzing molecular similarities, particularly in drug discovery.
    • The system's visual and numerical outputs support and extend chemical intuition in molecular studies.