Evaluation of computational docking to identify pregnane X receptor agonists in the ToxCast database
S Kortagere, MD Krasowski, EJ Reschly… - Environmental …, 2010 - ehp.niehs.nih.gov
Background The pregnane X receptor (PXR) is a key transcriptional regulator of many genes
[eg, cytochrome P450s (CYP2C9, CYP3A4, CYP2B6), MDR1] involved in xenobiotic
metabolism and excretion. Objectives As part of an evaluation of different approaches to
predict compound affinity for nuclear hormone receptors, we used the molecular docking
program GOLD and a hybrid scoring scheme based on similarity weighted GoldScores to
predict potential PXR agonists in the ToxCast database of pesticides and other industrial …
[eg, cytochrome P450s (CYP2C9, CYP3A4, CYP2B6), MDR1] involved in xenobiotic
metabolism and excretion. Objectives As part of an evaluation of different approaches to
predict compound affinity for nuclear hormone receptors, we used the molecular docking
program GOLD and a hybrid scoring scheme based on similarity weighted GoldScores to
predict potential PXR agonists in the ToxCast database of pesticides and other industrial …