Three-dimensional quantitative structure-activity relationships of sulfonamide endothelin inhibitors.

@article{Krystek1995ThreedimensionalQS,
  title={Three-dimensional quantitative structure-activity relationships of sulfonamide endothelin inhibitors.},
  author={Stanley R. Krystek and John T. Hunt and Philip D Stein and Terry R. Stouch},
  journal={Journal of medicinal chemistry},
  year={1995},
  volume={38 4},
  pages={659-68}
}
A three-dimensional quantitative structure-activity relationship (QSAR) using steric and electrostatic fields (comparative molecular field analysis, CoMFA) applied to 36 aryl sulfonamides assayed for endothelin receptor subtype-A (ETA) antagonism provided high cross-validation correlations (0.7) and showed promising predictive ability. The results were validated through trials using scrambled activities as well as trials using scrambled orientation of molecules. CoMFA was used to discriminate… CONTINUE READING