Applying med chem transformations and multi-parameter optimisation

Authors

  • M. D. Segall
  • E. J. Champness
  • C. Leeding
  • R. Lilien
  • R. Mettu
  • B. Stevens

Summary

This article on applying med chem transformations and multi-parameter optimisation describes the concepts and algorithms underlying StarDrop’s Nova module. We’ve developed a computational approach to generate new compound ideas which are likely to be suitable for a particular user-defined profile. This method takes recorded literature examples of chemical transformations and applies them to a starting molecule, with integrated predictive modelling and probabilistic scoring to pick out the very best resultant compound suggestions.

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Citation Details

M. D. Segall, E. J. Champness, C. Leeding, R. Lilien, R. Mettu, B. Stevens, J. Chem. Inf. Model., 2011, 51(11) pp. 2967-2976
DOI: 10.1021/ci2003208

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