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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
KeywordOral Bioavailability Quantitative Structure Activity Relationship Cytochrome P4503a4 And P4502d6 P-glycoprotein
Source PublicationINTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
2012-06-01
DOI10.3390/ijms13066964
Volume13Issue:6Pages:6964-6982
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordPARTIAL LEAST-SQUARES ; DRUG DISCOVERY ; ADME EVALUATION ; MOLECULAR DOCKING ; ABSORPTION ; METABOLISM ; BINDING ; QSAR ; TRANSPORTERS ; DESCRIPTORS
AbstractOrally 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.
Language英语
WOS IDWOS:000306188700027
Citation statistics
Cited Times:97[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/143087
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
GB/T 7714
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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