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Table S1. Listing of the 128 PXR activators and 77 non-activators. Among them there are 98 human PXR activators. All the compounds� information and activity are from the reference of literature (with the PubMed IDs indicated) and from Lexi-Comp's Drug Information Handbook (DIH), 11th Edition (2003-2004). Y: activator, N: non-activator, ?: ambiguous.
Table S2. RFE selected 83 molecular descriptors for MLM classification of PXR activators. The selected descriptors are from the 199 molecular descriptor set used in this study to characterize PXR activator-associated molecular features.
Table S3. The Euclidean Distance of the 15 PXR activators in the independent set to the 28 ambiguous PXR activators and the 98 human PXR activators.
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