Bioinformatics | Biomacromolecule-Ligand Interactions | Evolutionary/Comparative Genetics | Pharmacogenomics | Drug Discovery & Design
A data integration approach reveals species-specific pharmacology between human and rat orthologs
Felix A Krüger*, John P Overington
*Corresponding author: Felix A Krüger
European Bioinformatics Institute, Wellcome Trust Genome Campus, Cambridge, UK
F1000Posters 2012, 3: 28 (poster) [English]
Poster [1.54 MB] | Resulting articles
Presented at
9th Annual Rocky Mountain Bioinformatics Conference 2011,
8 - 10 Dec 2011, P36
To compare small molecule binding across two species, human and rat, we integrated bioactivity data from the ChEMBL database with homology information from Ensembl Compara. We controlled for inter-assay variation and used statistical testing to identify targets with significant differences in small molecule binding across the two species.
While small molecule binding between human to rat orthologs is largely conserved, we identified a small number of targets with species-specific binding affinities. For one of these targets, the histamine H3 receptor, we propose that the mutation of a single residue leads to the observed differences in binding affinity.
No relevant competing interests disclosed.
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