WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry

@article{Warner2010WizePairZAN,
  title={WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry},
  author={Daniel J. Warner and Edward J. Griffen and Stephen A. St-Gallay},
  journal={Journal of chemical information and modeling},
  year={2010},
  volume={50 8},
  pages={
          1350-7
        }
}
An algorithm to automatically identify and extract matched molecular pairs from a collection of compounds has been developed, allowing the learning associated with each molecular transformation to be readily exploited in drug discovery projects. Here, we present the application to an example data set of 11 histone deacetylase inhibitors. The matched pairs were identified, and corresponding differences in activity and lipophilicity were recorded. These property differences were associated with… CONTINUE READING
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