Flexible atom receptor model
文献类型：期刊论文
| 作者 | Pei, JF; Zhou, JJ |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2002-06-01 |
| 卷号 | 60期号:6页码:973-979 |
| 关键词 | FLARM receptor model genetic algorithm steroid TTD drug design |
| ISSN号 | 0567-7351 |
| 其他题名 | Acta Chim. Sin. |
| 中文摘要 | Improved Genetic Algorithm (IGA), which has a higher efficiency than the conventional ones, has been used for FLARM (Flexible Atom Receptor Model) algorithm. All the atoms in a FLARM receptor model are spacially moveable in the process of genetic evolving. This can avoid the bias of the initial coordinate setting. Void atom is specialty favored (a chance of 50%) in the atom selection to obtain open receptors model that allow large gaps. An open model may provide a better simulation of the real receptor and may rationally correspond to the pharmacophore model. Two data sets (one is the binding affinity to corticosteroid binding globulin of 21 steroids, and another is the anti-HIV-1 activities of 38 1,1,3-trioxo-2H,4H-thieno[3,4-e] [1, 2,4] thiadiazine derivatives) were investigated by using FLARM. The resulted receptor models showed high prediction ability (q(2) are 0.782 and 0.72 for die predicting sets of the two systems, respectively) that can be used to predict the activity of new drugs. Moreover, The explicit atom models can help to understand the mechanism of the interaction between ligands and receptors and even to preliminarily predict the active sites of the real receptors. |
| 英文摘要 | Improved Genetic Algorithm (IGA), which has a higher efficiency than the conventional ones, has been used for FLARM (Flexible Atom Receptor Model) algorithm. All the atoms in a FLARM receptor model are spacially moveable in the process of genetic evolving. This can avoid the bias of the initial coordinate setting. Void atom is specialty favored (a chance of 50%) in the atom selection to obtain open receptors model that allow large gaps. An open model may provide a better simulation of the real receptor and may rationally correspond to the pharmacophore model. Two data sets (one is the binding affinity to corticosteroid binding globulin of 21 steroids, and another is the anti-HIV-1 activities of 38 1,1,3-trioxo-2H,4H-thieno[3,4-e] [1, 2,4] thiadiazine derivatives) were investigated by using FLARM. The resulted receptor models showed high prediction ability (q(2) are 0.782 and 0.72 for die predicting sets of the two systems, respectively) that can be used to predict the activity of new drugs. Moreover, The explicit atom models can help to understand the mechanism of the interaction between ligands and receptors and even to preliminarily predict the active sites of the real receptors. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Multidisciplinary |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | CONSTRUCTION ; PROTEINS ; BINDING |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000176421400004 |
| 公开日期 | 2013-11-12 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/5636]  |
| 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, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Pei, JF,Zhou, JJ. Flexible atom receptor model[J]. ACTA CHIMICA SINICA,2002,60(6):973-979. |
| APA | Pei, JF,&Zhou, JJ.(2002).Flexible atom receptor model.ACTA CHIMICA SINICA,60(6),973-979. |
| MLA | Pei, JF,et al."Flexible atom receptor model".ACTA CHIMICA SINICA 60.6(2002):973-979. |
入库方式： OAI收割
来源：过程工程研究所
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