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Related Experiment Videos

Interrogating the druggable genome with structural informatics.

Kevin Hambly1, Joseph Danzer, Steven Muskal

  • 1Eidogen-Sertanty, Inc., 9381 Judicial Dr.,Suite 200, San Diego, CA 92121, USA. khambly@eidogen-sertanty.com

Molecular Diversity
|October 13, 2006
PubMed
Summary
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The Target Informatics Platform (TIP) enhances drug discovery by integrating structural genomics data with homology modeling. It identifies drug target families with high and low structural knowledge, aiding lead optimization and off-target liability assessment.

Area of Science:

  • Structural bioinformatics
  • Genomic drug discovery
  • Computational chemistry

Background:

  • Structural genomics projects are rapidly generating experimental protein structure data.
  • There is a growing need to leverage this data for small molecule drug discovery and optimization on a genomic scale.

Purpose of the Study:

  • To present the Target Informatics Platform (TIP), a novel structural informatics approach.
  • To enhance the discovery and optimization of small molecule protein modulators using genomic structural data.

Main Methods:

  • Augmenting experimental structure information with homology modeling.
  • Comparing binding sites across multiple target families using clique detection algorithms.
  • Analyzing structural coverage for druggable human targets.

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Main Results:

  • Identified drug target families with high and sparse structural knowledge.
  • Demonstrated TIP's utility in intra- and inter-family binding site similarity analysis through case studies.
  • Highlighted areas of high and low structural knowledge for druggable human targets.

Conclusions:

  • A structural informatics infrastructure is crucial for extracting drug discovery-relevant information.
  • TIP aids in identifying lead discovery and optimization opportunities.
  • TIP helps in assessing potential off-target liabilities.