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The Future of Computational Chemogenomics.

Edgar Jacoby1, J B Brown2

  • 1Janssen Research & Development, Beerse, Belgium. ejacoby@its.jnj.com.

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Summary

Chemogenomics leverages genomic data to accelerate drug discovery by analyzing structure-activity relationships (SAR). Future applications extend to new modalities and sectors like agriculture, aiding environmental protection.

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Area of Science:

  • Genomics
  • Medicinal Chemistry
  • Computational Biology

Background:

  • Chemogenomics emerged post-human genome elucidation to integrate genomic data for drug discovery.
  • It has expanded from protein targets to encompass diverse chemical compounds and gene products.
  • A central goal is creating comprehensive structure-activity relationship (SAR) matrices for systematic drug development.

Purpose of the Study:

  • To outline future perspectives and applications of chemogenomics.
  • To explore extensions into new molecular modalities and sectors beyond pharmaceuticals.
  • To highlight the role of computational sciences in advancing drug discovery and related fields.

Main Methods:

  • Utilizing genomic data and linked information for target and drug discovery.
  • Establishing, extending, analyzing, and predicting comprehensive SAR matrices.
  • Applying computational sciences for compound library design, virtual screening, and hit assessment.

Main Results:

  • Chemogenomics facilitates systematization in drug discovery through SAR matrix analysis.
  • Potential applications include phenotypic screen analysis, lead optimization, and systems biology-based toxicology prediction.
  • Future directions involve extending chemogenomics to agrochemical and nutritional sectors, and environmental protection.

Conclusions:

  • Chemogenomics is a vital interdisciplinary field for accelerating drug discovery.
  • Its computational approaches offer broad applications from early discovery to toxicology and translational research.
  • The field holds significant potential for expansion into new sectors and for environmental benefit.