A refined 3-dimensional QSAR of cytochrome P450 2C9: computational predictions of drug interactions.

@article{Rao2000AR3,
  title={A refined 3-dimensional QSAR of cytochrome P450 2C9: computational predictions of drug interactions.},
  author={Sara Rao and Ryuhei Aoyama and Michael Schrag and William F Trager and Allan E Rettie and Jeffrey P. Jones},
  journal={Journal of medicinal chemistry},
  year={2000},
  volume={43 15},
  pages={2789-96}
}
A ligand-based model is reported that predicts the Ki values for cytochrome P450 2C9 (CYP2C9) inhibitors. This CoMFA model was used to predict the affinity of 14 structurally diverse compounds not in the training set and appears to be robust. The mean error of the predictions is 6 microM. The experimentally measured Ki values of the 14 compounds range from 0.1 to 48 microM. Leave-one-out cross-validated partial least-squares gives a q2 value of between 0.6 and 0.8 for the various models which… CONTINUE READING

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