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Related Experiment Videos

OVID and SUPER: two overlap programs for drug design.

R B Hermann1, D K Herron

  • 1Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, IN 46285.

Journal of Computer-Aided Molecular Design
|December 1, 1991
PubMed
Summary
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Two computational programs, OVID and SUPER, assess molecular similarity for receptor binding. SUPER systematically explores correspondences, offering a practical tool for drug design by revealing non-obvious molecular similarities.

Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Drug Discovery

Background:

  • Understanding molecular similarity is crucial for predicting receptor binding and designing new drugs.
  • Existing methods for assessing molecular similarity often require a priori assumptions about structural correspondence.

Purpose of the Study:

  • To introduce and describe two computational programs, OVID and SUPER, for exploring molecular similarity.
  • To provide a quantitative measure of molecular similarity based on three-dimensional overlap, surface, and charge distribution.
  • To demonstrate the utility of these programs in drug design, specifically for leukotriene D4 receptor antagonists.

Main Methods:

  • OVID: Optimizes the 3D overlap of specified atoms between two molecules, providing a quantitative similarity score.

Related Experiment Videos

  • SUPER: Systematically examines all possible correspondences between two molecules, analyzing surface and charge distributions to identify top matches.
  • Application to leukotriene D4 receptor antagonist design to illustrate program utility.

    • Main Results:

    • OVID provides a quantitative measure of similarity based on user-defined atomic correspondences.
    • SUPER identifies top correspondences by analyzing molecular surfaces and charge distributions, overcoming OVID's limitation of requiring guessed correspondences.
    • The programs were successfully applied to a case study in designing leukotriene D4 receptor antagonists.

    Conclusions:

    • SUPER serves as a practical brainstorming tool for medicinal chemists, aiding in the discovery of non-obvious molecular similarities for receptor binding.
    • These computational tools enhance the understanding of structure-activity relationships and facilitate rational drug design.