Print Email Facebook Twitter Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic space Title Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic space Author van der Horst, E. Peironcely, J.E. van Westen, G.J.P. van den Hoven, O.O. Galloway, W.R.J.D. Spring, D.R. Wegner, J.K. van Vlijmen, H.W.T. Ijzerman, A.P. Overington, J.P. Bender, A. Publication year 2011 Abstract Chemogenomic approaches, which link ligand chemistry to bioactivity against targets (and, by extension, to phenotypes) are becoming more and more important due to the increasing number of bioactivity data available both in proprietary databases as well as in the public domain. In this article we review chemogenomics approaches applied in four different domains: Firstly, due to the relationship between protein targets from which an approximate relation between their respective bioactive ligands can be inferred, we investigate the extent to which chemogenomics approaches can be applied to receptor deorphanization. In this case it was found that by using knowledge about active compounds of related proteins, in 93% of all cases enrichment better than random could be obtained. Secondly, we analyze different chemin-formatics analysis methods with respect to their behavior in chemogenomics studies, such as subgraph mining and Baye-sian models. Thirdly, we illustrate how chemogenomics, in its particular flavor of 'proteochemometrics', can be applied to extrapolate bioactivity predictions from given data points to related targets. Finally, we extend the concept of 'chemoge-nomics' approaches, relating ligand chemistry to bioactivity against related targets, into phenotypic space which then falls into the area of 'chemical genomics' and 'chemical genetics'; given that this is very often the desired endpoint of approaches in not only the pharmaceutical industry, but also in academic probe discovery, this is often the endpoint the experimental scientist is most interested in. © 2011 Bentham Science Publishers. Subject LifeQS - Quality & SafetyEELS - Earth, Environmental and Life SciencesHealthy for LifeNutritionHealthy LivingChemogenomicsDeorphanizationG-protein coupled receptorsGPCRMode of action analysisOrphan receptorsProteochemometricsTarget predictionVirtual screeningG protein coupled receptorligandBayes theoremchemical geneticschemistrychemogenomicdrug activitydrug industrygenomicsphenotypeproteochemometricsreview To reference this document use: http://resolver.tudelft.nl/uuid:a1c1df37-349f-4af2-9916-1a55fc17c44e DOI https://doi.org/10.2174/156802611796391230 TNO identifier 434667 ISSN 1568-0266 Source Current Topics in Medicinal Chemistry, 11 (15), 1964-1977 Document type article Files To receive the publication files, please send an e-mail request to TNO Library.