The Future of Computational Chemogenomics

  • Edgar JacobyEmail author
  • J. B. Brown
Part of the Methods in Molecular Biology book series (MIMB, volume 1825)


Following the elucidation of the human genome, chemogenomics emerged in the beginning of the twenty-first century as an interdisciplinary research field with the aim to accelerate target and drug discovery by making best usage of the genomic data and the data linkable to it. What started as a systematization approach within protein target families now encompasses all types of chemical compounds and gene products. A key objective of chemogenomics is the establishment, extension, analysis, and prediction of a comprehensive SAR matrix which by application will enable further systematization in drug discovery. Herein we outline future perspectives of chemogenomics including the extension to new molecular modalities, or the potential extension beyond the pharma to the agro and nutrition sectors, and the importance for environmental protection. The focus is on computational sciences with potential applications for compound library design, virtual screening, hit assessment, analysis of phenotypic screens, lead finding and optimization, and systems biology-based prediction of toxicology and translational research.

Key words

Drug discovery Lead optimization Semantic web Chemogenomic applications Integrated database Systems science 



Drs. Hugo Ceulemans, Gerhard Gross, Jean-Marc Neefs, Vineet Pande, Herman Van Vlijmen, and Jörg Wegner (all Janssen associates) are gratefully acknowledged for discussions. Dr. Marco Candeias of Kyoto University provided insightful comments.


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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Janssen Research & DevelopmentBeerseBelgium
  2. 2.Life Science Informatics Research Unit, Laboratory of Molecular BiosciencesKyoto University Graduate School of MedicineKyotoJapan

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