口服药物小肠吸收的预测(英文)
文献类型：会议论文
| 作者 | 陈晓婕; 郑明月 ; 罗小民; 朱维良; 蒋华良; 陈凯先
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| 出版日期 | 2011-08-05 |
| 关键词 | 小肠吸收 QSAR 决策树 GFA |
| 页码 | 1 |
| 英文摘要 | Here we present several computational models that reveal the prediction abilities in absorption by the human intestine.We used a human intestinal absorption database contains 552 compounds to construct quantitative models and classification models for absorption prediction.The descriptors calculation and model construction were performed in Discovery Studio and Pipeline Pilot software packages.Genetic Function Approximation(GFA) and Recursive Partitioning(RP) served as two computational methods in our work.The best GFA model for HIA achieves an R~2 of 0.70 and an RMSE(root mean square error) of 15.96%for the training set.The predictive power of the model was further evaluated by using a test set of 98 compounds.The GFA model predicted the HIA with R~2_(test) =0.70 and RMSE=12.63%for the test set.A qualitative HIA model was presented in RP tree form.In a further receiver operating characteristic(ROC) analysis,it gave a significant area under curve(AUC) value over 0.98,indicating a satisfactory predicting power. |
| 会议录 | 第十一届全国计算（机）化学学术会议论文摘要集
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| 文献子类 | Article |
| 语种 | 英语 |
| 资助项目 | Hi-TECH Research and Development Program of China[2006AA020402] ; National S&T Major Project[2009ZX09301-001] ; National S&T Major Project[2009ZX09501-001] ; the State Key Program of Basic Research of China[2009CB918502] |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/267261]  |
| 专题 | 药物发现与设计中心 |
| 作者单位 | 中国科学院上海药物研究所,药物发现与设计中心,上海 201203, 中国. |
| 推荐引用方式 GB/T 7714 | 陈晓婕,郑明月,罗小民,等. 口服药物小肠吸收的预测(英文)[C]. 见:. |
入库方式： OAI收割
来源：上海药物研究所
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