Using support vector classification for SAR of fentanyl derivatives
文献类型：期刊论文
| 作者 | Dong, N; Lu, WC; Chen, NY; Zhu, YC; Chen, KX
|
| 刊名 | ACTA PHARMACOLOGICA SINICA
 |
| 出版日期 | 2005-01 |
| 卷号 | 26期号:1页码:107-112 |
| 关键词 | structure-activity relationship support vector machine fentanyl derivatives support vector classification |
| ISSN号 | 1671-4083 |
| DOI | 10.1111/j.1745-7254.2005.00014.x |
| 文献子类 | Article |
| 英文摘要 | Aim: To discriminate between fentanyl derivatives with high and low activities. Methods: The support vector classification (SVC) method, a novel approach, was employed to investigate structure-activity relationship (SAR) of fentanyl derivatives based on the molecular descriptors, which were quantum parameters including DeltaE [energy difference between highest occupied molecular orbital energy (HOMO) and lowest empty molecular orbital energy (LUMO)], MR (molecular refractivity) and M-r (molecular weight). Results: By using leave-one-out cross-validation test, the accuracies of prediction for activities of fentanyl derivatives in SVC, principal component analysis (PCA), artificial neural network (ANN) and K-nearest neighbor (KNN) models were 93%, 86%, 57%, and 71%, respectively. The results indicated that the performance of the SVC model was better than those of PCA, ANN, and KNN models for this data. Conclusion: SVC can be used to investigate SAR of fentanyl derivatives and could be a promising tool in the field of SAR research. |
| WOS关键词 | MACHINES |
| WOS研究方向 | Chemistry ; Pharmacology & Pharmacy |
| 语种 | 英语 |
| CSCD记录号 | CSCD:1874664 |
| WOS记录号 | WOS:000226426600016 |
| 出版者 | ACTA PHARMACOLOGICA SINICA |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273948]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Lu, WC |
| 作者单位 | 1.Shanghai Univ, Sch Sci, Dept Chem, Lab Chem Data Min, Shanghai 200436, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Dong, N,Lu, WC,Chen, NY,et al. Using support vector classification for SAR of fentanyl derivatives[J]. ACTA PHARMACOLOGICA SINICA,2005,26(1):107-112. |
| APA | Dong, N,Lu, WC,Chen, NY,Zhu, YC,&Chen, KX.(2005).Using support vector classification for SAR of fentanyl derivatives.ACTA PHARMACOLOGICA SINICA,26(1),107-112. |
| MLA | Dong, N,et al."Using support vector classification for SAR of fentanyl derivatives".ACTA PHARMACOLOGICA SINICA 26.1(2005):107-112. |
入库方式： OAI收割
来源：上海药物研究所
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