An electron-conformational method of identification of pharmacophore and anti-pharmacophore shielding: Application to rice blast activity

@article{Bersuker1999AnEM,
  title={An electron-conformational method of identification of pharmacophore and anti-pharmacophore shielding: Application to rice blast activity},
  author={Isaac B. Bersuker and S{\"u}leyman Bahçeci and James E. Boggs and Robert S. Pearlman},
  journal={Journal of computer-aided molecular design},
  year={1999},
  volume={13 4},
  pages={419-34}
}
In extension and improvement of previous results, a novel method is worked out for pharmacophore identification and activity prediction in structure-activity relationships. In this method, as in our previous works, each molecular system (conformation) of the training set is described by a matrix with both electron structural parameters (atomic charges, bond orders, etc.) and interatomic distances as matrix elements. This description includes a rather full geometry of charge and/or reactivity… CONTINUE READING

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