Modeling resistance index of taxoids to MCF-7 cell lines using ANN together with electrotopological state descriptors
文献类型：期刊论文
| 作者 | Dong, Pei-pei1,2; Zhang, Yan-yan1,2; Ge, Guang-bo1,2; Ai, Chun-zhi1,2; Liu, Yong1; Yang, Ling1; Liu, Chang-xiao3 |
| 刊名 | acta pharmacologica sinica
 |
| 出版日期 | 2008-03-01 |
| 卷号 | 29期号:3页码:385-396 |
| 关键词 | artificial neural network model taxoids multidrug resistance resistance index electrotopological state indices principle component analysis quantitative structure-activity relationship |
| 产权排序 | 1;1 |
| 通讯作者 | 杨凌 |
| 英文摘要 | aim: to develop an artificial neural network model for predicting the resistance index (ri) of taxoids. methods: a dataset of 63 experimental data points were compiled from published studies and randomly subdivided into training and external test sets. electrotopological state (e-state) indices were calculated to characterize molecular structure together with a principle component analysis to reduce the variable space and analyze the relative importance of e-state indices. back propagation neural network technique was used to build the models. five-fold cross-validation was performed and 5 models with different compound composition in training and validation sets were built. the independent external test set was used to evaluate the predictive ability of models. results: the final model proved to be good with the cross-validation q(cv)(2)0.62, external testing r-2 0.84, and the slope of the regression line through the origin for the testing set at 0.9933. conclusion: the quantitative structure-activity relationship model can predict the ri to a relative nicety, which will aid in the development of new anti-multidrug resistance taxoids. |
| WOS标题词 | science & technology ; physical sciences ; life sciences & biomedicine |
| 类目[WOS] | chemistry, multidisciplinary ; pharmacology & pharmacy |
| 研究领域[WOS] | chemistry ; pharmacology & pharmacy |
| 关键词[WOS] | molecular-field analysis ; paclitaxel analogs ; anticancer agents ; neural-networks ; p-glycoprotein ; beta-tubulin ; qsar ; binding ; cancer ; cytotoxicity |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000253605500013 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/100021]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Pharmaceut Resource Discovery, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China 3.Tianjin Inst Pharmaceut Res, Tianjin Key Lab Pharmacodynam & Pharmacokinet, Tianjin 300193, Peoples R China |
| 推荐引用方式 GB/T 7714 | Dong, Pei-pei,Zhang, Yan-yan,Ge, Guang-bo,et al. Modeling resistance index of taxoids to MCF-7 cell lines using ANN together with electrotopological state descriptors[J]. acta pharmacologica sinica,2008,29(3):385-396. |
| APA | Dong, Pei-pei.,Zhang, Yan-yan.,Ge, Guang-bo.,Ai, Chun-zhi.,Liu, Yong.,...&Liu, Chang-xiao.(2008).Modeling resistance index of taxoids to MCF-7 cell lines using ANN together with electrotopological state descriptors.acta pharmacologica sinica,29(3),385-396. |
| MLA | Dong, Pei-pei,et al."Modeling resistance index of taxoids to MCF-7 cell lines using ANN together with electrotopological state descriptors".acta pharmacologica sinica 29.3(2008):385-396. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。