Methods for computer-aided chemical biology. Part 3: analysis of structure-selectivity relationships through single- or dual-step selectivity searching and Bayesian classification.

@article{Stumpfe2008MethodsFC,
  title={Methods for computer-aided chemical biology. Part 3: analysis of structure-selectivity relationships through single- or dual-step selectivity searching and Bayesian classification.},
  author={Dagmar Stumpfe and Hanna Geppert and J{\"u}rgen Bajorath},
  journal={Chemical biology & drug design},
  year={2008},
  volume={71 6},
  pages={518-28}
}
The identification of small molecules that are selective for individual targets within target families is an important task in chemical biology. We aim at the development of computational approaches for the study of structure-selectivity relationships and prediction of target-selective ligands. In previous studies, we have introduced the concept of selectivity searching. Here we study compound selectivity on the basis of 18 selectivity sets that are designed to contain target-selective… CONTINUE READING
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