A New Statistical Approach to Predicting Aromatic Hydroxylation Sites. Comparison with Model-Based Approaches

@article{Borodina2004ANS,
  title={A New Statistical Approach to Predicting Aromatic Hydroxylation Sites. Comparison with Model-Based Approaches},
  author={Yulia V. Borodina and Anastasia V. Rudik and Dmitry A Filimonov and N. Kharchevnikova and Alexander V. Dmitriev and V. Blinova and Vladimir V Poroikov},
  journal={Journal of chemical information and computer sciences},
  year={2004},
  volume={44 6},
  pages={1998-2009}
}
A new approach is described that is able to predict the most probable metabolic sites on the basis of a statistical analysis of various metabolic transformations reported in the literature. The approach is applied to the prediction of aromatic hydroxylation sites for diverse sets of substrates. Training is performed using the aromatic hydroxylation reactions from the Metabolism database (Accelrys). Validation is carried out on heterogeneous sets of aromatic compounds reported in the Metabolite… CONTINUE READING

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