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

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


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.

MeSH terms

  • Algorithms*
  • Amino Acid Sequence
  • Binding Sites
  • Chemistry, Pharmaceutical / methods*
  • Computer Simulation
  • Databases, Protein
  • Dose-Response Relationship, Drug
  • Drug Design
  • Drug Discovery / methods*
  • Genomics / methods*
  • Humans
  • Ligands
  • Models, Chemical
  • Models, Molecular
  • Pharmaceutical Preparations / analysis*
  • Pharmaceutical Preparations / chemistry
  • Protein Binding
  • Radioligand Assay
  • Receptors, G-Protein-Coupled / analysis*
  • Receptors, G-Protein-Coupled / chemistry
  • Receptors, G-Protein-Coupled / metabolism
  • Structure-Activity Relationship


  • Ligands
  • Pharmaceutical Preparations
  • Receptors, G-Protein-Coupled