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A Novel Chemometric Method for the Prediction of Human Oral Bioavailability
Xu, Xue1,2; Zhang, Wuxia1; Huang, Chao2; Li, Yan3; Yu, Hua2; Wang, Yonghua2; Duan, Jinyou1; Ling, Yang4
关键词Oral Bioavailability Quantitative Structure Activity Relationship Cytochrome P4503a4 And P4502d6 P-glycoprotein
刊名INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
2012-06-01
DOI10.3390/ijms13066964
13期:6页:6964-6982
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]PARTIAL LEAST-SQUARES ; DRUG DISCOVERY ; ADME EVALUATION ; MOLECULAR DOCKING ; ABSORPTION ; METABOLISM ; BINDING ; QSAR ; TRANSPORTERS ; DESCRIPTORS
英文摘要Orally administered drugs must overcome several barriers before reaching their target site. Such barriers depend largely upon specific membrane transport systems and intracellular drug-metabolizing enzymes. For the first time, the P-glycoprotein (P-gp) and cytochrome P450s, the main line of defense by limiting the oral bioavailability (OB) of drugs, were brought into construction of QSAR modeling for human OB based on 805 structurally diverse drug and drug-like molecules. The linear (multiple linear regression: MLR, and partial least squares regression: PLS) and nonlinear (support-vector machine regression: SVR) methods are used to construct the models with their predictivity verified with five-fold cross-validation and independent external tests. The performance of SVR is slightly better than that of MLR and PLS, as indicated by its determination coefficient (R-2) of 0.80 and standard error of estimate (SEE) of 0.31 for test sets. For the MLR and PLS, they are relatively weak, showing prediction abilities of 0.60 and 0.64 for the training set with SEE of 0.40 and 0.31, respectively. Our study indicates that the MLR, PLS and SVR-based in silico models have good potential in facilitating the prediction of oral bioavailability and can be applied in future drug design.
语种英语
WOS记录号WOS:000306188700027
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143087
专题中国科学院大连化学物理研究所
作者单位1.NW A&F Univ, Coll Sci, Yangling 712100, Peoples R China
2.NW A&F Univ, Coll Life Sci, Yangling 712100, Peoples R China
3.Dalian Univ Technol, Sch Chem Engn, Dalian 116024, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Pharmaceut Resource Discovery, Dalian 116023, Peoples R China
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Xu, Xue,Zhang, Wuxia,Huang, Chao,et al. A Novel Chemometric Method for the Prediction of Human Oral Bioavailability[J]. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,2012,13(6):6964-6982.
APA Xu, Xue.,Zhang, Wuxia.,Huang, Chao.,Li, Yan.,Yu, Hua.,...&Ling, Yang.(2012).A Novel Chemometric Method for the Prediction of Human Oral Bioavailability.INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,13(6),6964-6982.
MLA Xu, Xue,et al."A Novel Chemometric Method for the Prediction of Human Oral Bioavailability".INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 13.6(2012):6964-6982.
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