Quantitative Structure-Activity Relationship (QSAR) Studies Using Electronic Descriptors Calculated from Topological and Molecular Orbital (MO) Methods

@inproceedings{Gombar1990QuantitativeSR,
  title={Quantitative Structure-Activity Relationship (QSAR) Studies Using Electronic Descriptors Calculated from Topological and Molecular Orbital (MO) Methods},
  author={Vijay K. Gombar and Kurt Enslein},
  year={1990}
}
The performance of certain electronic descriptors rapidly calculated by a topology-based method has been compared with those computed by time-consuming MO methods for QSAR studies on mutagenicity of a set of triazenes. The highly significant correlations obtained in the two cases not only are of excellently comparable statistical quality but also support the same mechanism of mutagenicity.