Evaluation of a novel molecular vibration-based descriptor (EVA) for QSAR studies: 2. Model validation using a benchmark steroid dataset

@article{Turner1999EvaluationOA,
  title={Evaluation of a novel molecular vibration-based descriptor (EVA) for QSAR studies: 2. Model validation using a benchmark steroid dataset},
  author={David B. Turner and Peter Willett and Allan M. Ferguson and Trevor W. Heritage},
  journal={Journal of computer-aided molecular design},
  year={1999},
  volume={13 3},
  pages={271-96}
}
The EVA molecular descriptor derived from calculated molecular vibrational frequencies is validated for use in QSAR studies. EVA provides a conformationally sensitive but, unlike 3D-QSAR methods such as CoMFA, superposition-free descriptor that has been shown to perform well with a wide range of datasets and biological endpoints. A detailed study is made using a benchmark steroid dataset with a training/test set division of structures. Intensive statistical validation tests are undertaken… CONTINUE READING

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