Discovery of High-Affinity Cannabinoid Receptors Ligands through a 3D-QSAR Ushered by Scaffold-Hopping Analysis †

@article{Floresta2018DiscoveryOH,
  title={Discovery of High-Affinity Cannabinoid Receptors Ligands through a 3D-QSAR Ushered by Scaffold-Hopping Analysis †},
  author={Giuseppe Floresta and Orapan Apirakkan and A. Rescifina and V. Abbate},
  journal={Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry},
  year={2018},
  volume={23}
}
Two 3D quantitative structure–activity relationships (3D-QSAR) models for predicting Cannabinoid receptor 1 and 2 (CB1 and CB2) ligands have been produced by way of creating a practical tool for the drug-design and optimization of CB1 and CB2 ligands. A set of 312 molecules have been used to build the model for the CB1 receptor, and a set of 187 molecules for the CB2 receptor. All of the molecules were recovered from the literature among those possessing measured Ki values, and Forge was used… Expand
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