QSAR modeling for predicting carcinogenic potency of nitroso-compounds using 0D-2D molecular descriptors

@inproceedings{Helguera2007QSARMF,
  title={QSAR modeling for predicting carcinogenic potency of nitroso-compounds using 0D-2D molecular descriptors},
  author={Aliuska Morales Helguera and M Nat{\'a}lia Dias Soeiro Cordeiro and Maykel P{\'e}rez Gonz{\'a}lez and Miguel {\'A}ngel Cabrera P{\'e}rez and Reinaldo Molina Ruiz and Yunierkis P{\'e}rez Castillo},
  year={2007}
}
This paper reports a QSAR study for predicting carcinogenic potency of nitroso-compounds bioassayed in female rats administrated by gavage as oral route. Several different theoretical molecular descriptors, - 0D, 1D and 2D - calculated only on the basis of knowledge of the molecular structure and an efficient variable selection procedure, such as Genetic Algorithm, led to models with satisfactory predictive ability. But the best-final QSAR model is based on the combination between; 0D, 1D and… CONTINUE READING

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