3D-QSAR and receptor modeling of tyrosine kinase inhibitors with flexible atom receptor model (FLARM)
文献类型：期刊论文
| 作者 | Peng, T; Pei, JF; Zhou, JJ |
| 刊名 | JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
 |
| 出版日期 | 2003 |
| 卷号 | 43期号:1页码:298-303 |
| 关键词 | growth-factor receptor binding-site inhibitors irreversible inhibitors pharmacophore model potent design analogs 4-(phenylamino)quinazoline strategies cancer |
| ISSN号 | 0095-2338 |
| 其他题名 | J. Chem. Inf. Comput. Sci. |
| 中文摘要 | A set of epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors was investigated with the aim of developing 3D-QSAR models using the Flexible Atom Receptor Model (FLARM) method. Some 3D-QSAR models were built with high correlation coefficients. and the FLARM method predicted the biological activities of compounds in test set well. The FLARM method also gave the pseudoreceptor Model. which indicates the possible interactions between the receptor and the ligand, The possible interactions, include two hydrogen bonds, one hydrophobic interaction, and one sulfur-aromatic interaction, which are ill accord with those in the pharmacophore model given by the scientists at Novartis. This shows that the FLARM method can bridge 3D-QSAR and receptor modeling in computer-aided drug design. Pharmacophore can be obtained according to these results, and 3D searching can then be done with databases to find the lead compound of EGFR tyrosine kinase inhibitors. |
| 英文摘要 | A set of epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors was investigated with the aim of developing 3D-QSAR models using the Flexible Atom Receptor Model (FLARM) method. Some 3D-QSAR models were built with high correlation coefficients. and the FLARM method predicted the biological activities of compounds in test set well. The FLARM method also gave the pseudoreceptor Model. which indicates the possible interactions between the receptor and the ligand, The possible interactions, include two hydrogen bonds, one hydrophobic interaction, and one sulfur-aromatic interaction, which are ill accord with those in the pharmacophore model given by the scientists at Novartis. This shows that the FLARM method can bridge 3D-QSAR and receptor modeling in computer-aided drug design. Pharmacophore can be obtained according to these results, and 3D searching can then be done with databases to find the lead compound of EGFR tyrosine kinase inhibitors. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Chemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications |
| 研究领域[WOS] | Chemistry ; Computer Science |
| 关键词[WOS] | GROWTH-FACTOR RECEPTOR ; BINDING-SITE INHIBITORS ; IRREVERSIBLE INHIBITORS ; PHARMACOPHORE MODEL ; POTENT ; DESIGN ; ANALOGS ; 4-(PHENYLAMINO)QUINAZOLINE ; STRATEGIES ; CANCER |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000180725600034 |
| 公开日期 | 2013-11-08 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/5265]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | Chinese Acad Sci, Inst Proc Engn, Lab Comp Chem, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Peng, T,Pei, JF,Zhou, JJ. 3D-QSAR and receptor modeling of tyrosine kinase inhibitors with flexible atom receptor model (FLARM)[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,2003,43(1):298-303. |
| APA | Peng, T,Pei, JF,&Zhou, JJ.(2003).3D-QSAR and receptor modeling of tyrosine kinase inhibitors with flexible atom receptor model (FLARM).JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,43(1),298-303. |
| MLA | Peng, T,et al."3D-QSAR and receptor modeling of tyrosine kinase inhibitors with flexible atom receptor model (FLARM)".JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 43.1(2003):298-303. |
入库方式： OAI收割
来源：过程工程研究所
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