Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application

@article{Turner1997EvaluationOA,
  title={Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application},
  author={David B. Turner and Peter Willett and Allan M. Ferguson and Trevor W. Heritage},
  journal={Journal of computer-aided molecular design},
  year={1997},
  volume={11 4},
  pages={409-22}
}
A novel molecular descriptor (EVA) based upon calculated infrared range vibrational frequencies is evaluated for use in QSAR studies. The descriptor is invariant to both translation and rotation of the structures concerned. The method was applied to 11 QSAR datasets exhibiting both a range of biological endpoints and various degrees of structural diversity. This study demonstrates that robust QSAR models can be obtained using the EVA descriptor and examines the effect of EVA parameter changes… CONTINUE READING

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