Computational analysis of ligand relationships within target families.

  title={Computational analysis of ligand relationships within target families.},
  author={J{\"u}rgen Bajorath},
  journal={Current opinion in chemical biology},
  volume={12 3},
Computational tools for the large-scale analysis and prediction of ligand-target interactions and the identification of small molecules having different selectivity profiles within target protein families complement research in chemical genetics and chemogenomics. For computational analysis and design, such tasks require a departure from the traditional focus on single targets, hit identification, and lead optimization. Recently, studies have been reported that profile compounds in silico… CONTINUE READING

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