Smallest Maximum Intramolecular Distance: A Novel Method to Mitigate Pregnane Xenobiotic Receptor Activation
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https://figshare.com/articles/dataset/Smallest_Maximum_Intramolecular_Distance_A_Novel_Method_to_Mitigate_Pregnane_Xenobiotic_Receptor_Activation/11990790
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资源简介：
Induction of cytochrome P450 isoform
3A4 via activation of the
pregnane xenobiotic receptor (PXR) is a concern for pharmaceutical
discovery and development, as it can lead to drug–drug interactions.
We present a novel molecular descriptor, the smallest maximum intramolecular
distance (SMID), which is correlated with PXR activation, and a method
for using the SMID descriptor to guide discovery chemists in modifying
lead compounds to decrease PXR activation.
创建时间：
2020-03-04
