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- W2511683653 abstract "Nuclear receptors (NRs) constitute an important class of therapeutic targets. We evaluated the performance of 3D structure-based and ligand-based pharmacophore models in predicting the pharmacological profile of NRs ligands using the NRLiSt BDB database. We could generate selective pharmacophores for agonist and antagonist ligands and we found that the best performances were obtained by combining the structure-based and the ligand-based approaches. The combination of pharmacophores that were generated allowed to cover most of the chemical space of the NRLiSt BDB datasets. By screening the whole NRLiSt BDB on our 3D pharmacophores, we demonstrated their selectivity towards their dedicated NRs ligands. The 3D pharmacophores herein presented can thus be used as a predictor of the pharmacological activity of NRs ligands." @default.
- W2511683653 created "2016-09-16" @default.
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- W2511683653 date "2016-09-06" @default.
- W2511683653 modified "2023-09-23" @default.
- W2511683653 title "Discriminating agonist and antagonist ligands of the nuclear receptors using 3D-pharmacophores" @default.
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- W2511683653 doi "https://doi.org/10.1186/s13321-016-0154-2" @default.
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