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Related Experiment Videos

Computer-assisted drug discovery--a review

E Sun1, F E Cohen

  • 1Department of Medicine, University of California San Francisco 94143-0446.

Gene
|December 27, 1993
PubMed
Summary
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Structure-based drug design offers a novel method for developing new medicines. This approach uses computational models to identify compounds that can inhibit disease-causing proteases, as demonstrated with malaria and schistosomiasis targets.

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Structural biology

Background:

  • Traditional drug discovery relies heavily on screening large compound libraries.
  • Structure-based drug design presents a rational alternative for identifying novel therapeutic agents.
  • Homology modeling is a key technique for obtaining target protein structures when experimental data is unavailable.

Purpose of the Study:

  • To review the principles and applications of structure-based drug design.
  • To illustrate the process of homology model building for drug targets.
  • To demonstrate the feasibility of using computational models for drug candidate identification.

Main Methods:

  • Review of structure-based drug design methodologies.
  • Homology modeling to generate three-dimensional protein structures.

Related Experiment Videos

  • Virtual screening of compound libraries against modeled protein targets.

    • Main Results:

    • Homology models were successfully built for proteases from malaria and schistosomiasis parasites.
    • Computational screening identified potential inhibitors for these parasitic proteases.
    • Inhibitory compounds were found in the low micromolar range, validating the model-based approach.

    Conclusions:

    • Structure-based drug design, particularly using homology models, is a viable strategy for identifying novel drug leads.
    • This approach accelerates drug discovery by enabling targeted identification of inhibitors.
    • The presented examples highlight the potential for developing treatments against parasitic diseases like malaria and schistosomiasis.