CORAL: prediction of binding affinity and efficacy of thyroid hormone receptor ligands.

@article{Toropova2015CORALPO,
  title={CORAL: prediction of binding affinity and efficacy of thyroid hormone receptor ligands.},
  author={Alla P. Toropova and Andrey A. Toropov and Emilio Benfenati},
  journal={European journal of medicinal chemistry},
  year={2015},
  volume={101},
  pages={452-61}
}
Quantitative structure - activity relationships (QSARs) for binding affinity of thyroid hormone receptors based on attributes of molecular structure extracted from simplified molecular input-line entry systems (SMILES) are established using the CORAL software (http://www.insilico.eu/coral). The half maximal inhibitory concentration (IC50) is used as the measure of the binding affinity of thyroid hormone receptors. Molecular features which are statistically reliable promoters of increase and… CONTINUE READING