posted on 2020-03-16, 18:09authored byMichael
J. Bower, Alex M. Aronov, Thomas Cleveland, Niresh Hariparsad, Georgia B. McGaughey, Daniel R. McMasters, Xiaodan Zhang, Brian Goldman
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.