Predicting Ligand-Receptor Interactions of Promiscuous Proteins by PhE/SVM: The Nuclear Receptor PXR

CNU IR > Pharmacy and Science > 2011 Taiwanese-Russian Organic, Medicinal and Bio Chemistry Interactions & PST Medicinal Chemistry Symposium > Item 310902800/24240

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Title:	Predicting Ligand-Receptor Interactions of Promiscuous Proteins by PhE/SVM: The Nuclear Receptor PXR
Authors:	Yu-Hsuan Shih (施昱瑄) Ci-Nong Chen Max K. Leong
Date:	2011
Issue Date:	2011-06-23 14:57:27 (UTC+8)
Abstract:	The nuclear receptor pregnane X receptor (PXR) plays a critical role in Phase I or II metabolism and excretion because it can increase induction levels of metabolismm enzymes upon activation by a wide range of endogenous and xenobiotic molecules. In this study, an in silico model was developed to predict the activation of hPXR using the newly invented pharmacophore ensemble/support vector machine (PhE/SVM) scheme, which can fully take into a account the promiscuous nature of hPXR, namely flexible protein conformation and multiple ligand orientatiotionsns. The predictions are in good experimental observations and the calculated results are consistent with the published hPXR-ligand co-complex structure. Furthermore, , the derived model not only showed highly statistical significance but completely met with various validation criteria. Therefore, this accurate PhE/SVM model can be utilized for predicting the activation of hPXR to facilitate drug discovery and drug development.
Relation:	2011年台俄有機、藥物與生物化學交流暨藥物化學研討會，起迄日：2011/04/06~2011/04/05，地點：溪頭台大實驗林
Appears in Collections:	[Pharmacy and Science] 2011 Taiwanese-Russian Organic, Medicinal and Bio Chemistry Interactions & PST Medicinal Chemistry Symposium

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