Chemical informatics and target identification in a zebrafish phenotypic screen

Nat Chem Biol. 2011 Dec 18;8(2):144-6. doi: 10.1038/nchembio.732.

Abstract

Target identification is a core challenge in chemical genetics. Here we use chemical similarity to computationally predict the targets of 586 compounds that were active in a zebrafish behavioral assay. Among 20 predictions tested, 11 compounds had activities ranging from 1 nM to 10,000 nM on the predicted targets. The roles of two of these targets were tested in the original zebrafish phenotype. Prediction of targets from chemotype is rapid and may be generally applicable.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Behavior, Animal / drug effects
  • Computer Simulation*
  • Dose-Response Relationship, Drug
  • Drug Evaluation, Preclinical / methods*
  • Phenotype
  • Structure-Activity Relationship
  • Zebrafish

Associated data

  • PubChem-Substance/126722881
  • PubChem-Substance/126722882
  • PubChem-Substance/126722883
  • PubChem-Substance/126722884
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  • PubChem-Substance/126722888
  • PubChem-Substance/126722889
  • PubChem-Substance/126722890
  • PubChem-Substance/126722891
  • PubChem-Substance/126722892
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  • PubChem-Substance/126722894
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  • PubChem-Substance/126722902
  • PubChem-Substance/126722903
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  • PubChem-Substance/126722923