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J Chem Inf Model. 2011 Aug 22;51(8):1897-905. doi: 10.1021/ci200105t. Epub 2011 Jul 29.

Assay Related Target Similarity (ARTS) - chemogenomics approach for quantitative comparison of biological targets.

Author information

  • 1Lead Identification and Optimization Support, Boehringer Ingelheim Pharma GmbH & Co. KG, Biberach, Germany. michael.bieler@boehringer-ingelheim.com

Abstract

Computer-based chemogenomics approaches compare macromolecular drug targets based on their amino acid sequences or derived properties, by similarity of their ligands, or according to ligand-target interaction models. Here we present ARTS (Assay Related Target Similarity) as a quantitative index that estimates target similarity directly from measured affinities of a set of probe compounds. This approach reduces the risk of deducing artificial target relationships from mutually inactive compounds. ARTS implements a scoring scheme that matches intertarget similarity based on dose-response measurements. While all experimentally derived target similarities have a tendency to be data set-dependent, we demonstrate that ARTS depends less on the used data set than the commonly used Pearson correlation or Tanimoto index.

PMID:
21761911
[PubMed - indexed for MEDLINE]
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