Study of Drug-Drug Combinations Based on Molecular Descriptors and Physicochemical Properties
文献类型：期刊论文
| 作者 | Niu, Bing2,3; Xing, Zhihao4; Zhao, Manman2; Huo, Haizhong5,6; Huang, Guohua7; Chen, Fuxue2; Su, Qiang2; Lu, Yin1; Wang, Meng4; Yang, Jing4 |
| 刊名 | COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
 |
| 出版日期 | 2016 |
| 卷号 | 19期号:2页码:153-160 |
| ISSN号 | 1386-2073 |
| 关键词 | Physicochemical properties mRMR drug-drug combinations random forest feature selection |
| DOI | 10.2174/1386207319666151110122931 |
| 文献子类 | Article |
| 英文摘要 | In the present study, molecular descriptors and physicochemical properties were used to encode drug molecules. Based on this molecular representation method, Random forest was applied to construct a drug-drug combination network. After feature selection, an optimal features subset was built, which described the main factors of drugs in our prediction. As a result, the selected features can be clustered into three categories: elemental analysis, chemistry, and geometric features. And all the three types of features are essential elements of the drug-drug combination network. The final prediction model achieved a Matthew's correlation coefficient (MCC) of 0.5335 and an overall prediction accuracy of 88.79% for the 10-fold cross-validation test. |
| WOS关键词 | ESTROGEN RECEPTOR LIGANDS ; BREAST-CANCER ; TRASTUZUMAB HERCEPTIN ; INDAZOLE ESTROGENS ; CHEMICAL DATABASE ; FEATURE-SELECTION ; RANDOM FORESTS ; QSAR ANALYSIS ; PREDICTION ; TAMOXIFEN |
| 资助项目 | Shanghai Municipal Education Commission[00000000] ; National Natural Science Foundation of China[20973108] ; National Natural Science Foundation of China[81271384] ; National Natural Science Foundation of China[61202021] ; National Natural Science Foundation of China[61373028] ; National Natural Science Foundation of China[11371008] ; Natural Science Foundation of Science and Technology Commission[12ZR1424900] ; Shanghai Key Laboratory of Bio-energy Crops[13DZ2272100] ; Innovation Program of Shanghai Municipal Education Commission[12YZ120] ; Shanghai Educational Development Foundation[12CG55] |
| WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry ; Pharmacology & Pharmacy |
| 语种 | 英语 |
| 出版者 | BENTHAM SCIENCE PUBL LTD |
| WOS记录号 | WOS:000372103100008 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/276242]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Niu, Bing |
| 作者单位 | 1.Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai, Peoples R China; 2.Shanghai Univ, Sch Life Sci, 333 Nanchen Rd, Shanghai 200444, Peoples R China; 3.Harvard Univ, Schepens Eye Res Inst, Dept Ophthalmol, Sch Med, 20 Staniford St, Boston, MA 02114 USA; 4.Shanghai Jiao Tong Univ Sch Med, 225 Chong Qing Nan Rd, Shanghai 200025, Peoples R China; 5.Shanghai Jiao Tong Univ, Dept Gen Surg, Shanghai Peoples Hosp 9, Sch Med, Shanghai 200011, Peoples R China; 6.Harvard Univ, Massachusetts Gen Hosp, Dept Surg, Sch Med, 20 Staniford St, Boston, MA 02114 USA; 7.Shanghai Univ, Inst Syst Biol, Inst Hlth Sci, Shanghai Inst Biol Sci, Shanghai 200031, Peoples R China; 8.Shanghai Maritime Univ, Coll Informat Engn, Shanghai 201306, Peoples R China; 9.Cent S Univ, Xiangya Hosp, Deprtment Phamacy, Changsha 410008, Hunan, Peoples R China; 10.Shanghai Jiao Tong Univ, First Peoples Hosp, Dept Radiol, Peoples Hosp 1, Shanghai 200080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Niu, Bing,Xing, Zhihao,Zhao, Manman,et al. Study of Drug-Drug Combinations Based on Molecular Descriptors and Physicochemical Properties[J]. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING,2016,19(2):153-160. |
| APA | Niu, Bing.,Xing, Zhihao.,Zhao, Manman.,Huo, Haizhong.,Huang, Guohua.,...&Zheng, Linfeng.(2016).Study of Drug-Drug Combinations Based on Molecular Descriptors and Physicochemical Properties.COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING,19(2),153-160. |
| MLA | Niu, Bing,et al."Study of Drug-Drug Combinations Based on Molecular Descriptors and Physicochemical Properties".COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING 19.2(2016):153-160. |
入库方式： OAI收割
来源：上海药物研究所
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