Challenges predicting ligand-receptor interactions of promiscuous proteins: the nuclear receptor PXR.

ABSTRACT: Transcriptional regulation of some genes involved in xenobiotic detoxification and apoptosis is performed via the human pregnane X receptor (PXR) which in turn is activated by structurally diverse agonists including steroid hormones. Activation of PXR has the potential to initiate adverse effects, altering drug pharmacokinetics or perturbing physiological processes. Reliable computational prediction of PXR agonists would be valuable for pharmaceutical and toxicological research. There has been limited success with structure-based modeling approaches to predict human PXR activators. Slightly better success has been achieved with ligand-based modeling methods including quantitative structure-activity relationship (QSAR) analysis, pharmacophore modeling and machine learning. In this study, we

SUBMITTER: Ekins S 

PROVIDER: S-EPMC2781111 | biostudies-literature | 2009 Dec

REPOSITORIES: biostudies-literature