Automatic extraction of structural alerts for predicting chromosome aberrations of organic compounds.

@article{Estrada2006AutomaticEO,
  title={Automatic extraction of structural alerts for predicting chromosome aberrations of organic compounds.},
  author={Ernesto Estrada and Enrique Molina},
  journal={Journal of molecular graphics & modelling},
  year={2006},
  volume={25 3},
  pages={275-88}
}
We use the topological sub-structural molecular design (TOPS-MODE) approach to formulate structural alert rules for chromosome aberration (CA) of organic compounds. First, a classification model was developed to group chemicals as active/inactive respect to CA. A procedure for extracting structural information from orthogonalized TOPS-MODE descriptors was then implemented. The contributions of bonds to CA in all the molecules studied were then generated using the orthogonalized classification… CONTINUE READING