PXR ligand classification model with SFED-weighted WHIM and CoMMA descriptors

S. L. Ma, J. Y. Joung, S. Lee, K. H. Cho, K. T. No

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9 Citations (Scopus)


Understanding which type of endogenous and exogenous compounds serve as agonists for the nuclear pregnane X receptor (PXR) would be valuable for drug discovery and development, because PXR regulates a large number of genes related to xenobiotic metabolism. Although several models have been proposed to classify human PXR activators and non-activators, models with better predictability are necessary for practical purposes in drug discovery. Grid-weighted holistic invariant molecular (G-WHIM) and comparative molecular moment analysis (G-CoMMA) type 3D descriptors that contain information about the solvation free energy of target molecules were developed. With these descriptors, prediction models built using decision tree (DT)-, support vector machine (SVM)-, and Kohonen neural network (KNN)-based models exhibited better predictability than previously proposed models. Solvation free energy density-weighted G-WHIM and G-CoMMA descriptors reveal new insights into PXR ligand classification, and incorporation with machine learning methods (DT, SVM, KNN) exhibits promising results, especially SVM and KNN. SVM- and KNN-based models exhibit accuracy around 0.90, and DT-based models exhibit accuracy around 0.8 for both the training and test sets.

Original languageEnglish
Pages (from-to)485-504
Number of pages20
JournalSAR and QSAR in Environmental Research
Issue number5-6
Publication statusPublished - 2012 Jul

Bibliographical note

Funding Information:
This study was supported by grants from the Translational Research Centre for Protein Function Control, Korea Research Foundation (Project No. 2011-001245) and from the Korea Healthcare Technology R&D Project of Ministry for Health, Welfare, and Family Affairs, Republic of Korea (Project No. A100096 and A085105).

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Molecular Medicine
  • Drug Discovery


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