Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators
文献类型：期刊论文
| 作者 | Liao, CZ; Liu, B; Shi, LM; Zhou, JJ; Lu, XP |
| 刊名 | EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
 |
| 出版日期 | 2005-07-01 |
| 卷号 | 40期号:7页码:632-640 |
| 关键词 | virtual combinatorial library SMILES PPAR virtual screening drug discovery |
| ISSN号 | 0223-5234 |
| 其他题名 | Eur. J. Med. Chem. |
| 中文摘要 | Based on the structural characters of PPAR modulators, a virtual combinatorial library containing 1226,625 compounds was constructed using SMILES strings. Selected ADME filters were employed to compel compounds having poor drug-like properties from this library. This library was converted to sdf and mol2 files by CONCORD 4.0, and was then docked to PPAR gamma by DOCK 4.0 to identify new chemical entities that may be potential drug leads against type 2 diabetes and other metabolic diseases. The method to construct virtual combinatorial library using SMILES strings was further visualized by Visual Basic.net that can facilitate the needs of generating other type virtual combinatorial libraries. (c) 2005 Elsevier SAS. All rights reserved. |
| 英文摘要 | Based on the structural characters of PPAR modulators, a virtual combinatorial library containing 1226,625 compounds was constructed using SMILES strings. Selected ADME filters were employed to compel compounds having poor drug-like properties from this library. This library was converted to sdf and mol2 files by CONCORD 4.0, and was then docked to PPAR gamma by DOCK 4.0 to identify new chemical entities that may be potential drug leads against type 2 diabetes and other metabolic diseases. The method to construct virtual combinatorial library using SMILES strings was further visualized by Visual Basic.net that can facilitate the needs of generating other type virtual combinatorial libraries. (c) 2005 Elsevier SAS. All rights reserved. |
| WOS标题词 | Science & Technology ; Life Sciences & Biomedicine |
| 类目[WOS] | Chemistry, Medicinal |
| 研究领域[WOS] | Pharmacology & Pharmacy |
| 关键词[WOS] | PROLIFERATOR-ACTIVATED RECEPTORS ; DRUG DISCOVERY ; GENETIC ALGORITHM ; FLEXIBLE DOCKING ; DESIGN ; TECHNOLOGIES ; STRATEGIES ; SYSTEM |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000230012900003 |
| 公开日期 | 2013-10-25 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4134]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Tsing Hua Univ, Res Inst, Chipscreen Biosci Ltd, Shenzhen 518057, Guangdong, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liao, CZ,Liu, B,Shi, LM,et al. Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators[J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,2005,40(7):632-640. |
| APA | Liao, CZ,Liu, B,Shi, LM,Zhou, JJ,&Lu, XP.(2005).Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators.EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,40(7),632-640. |
| MLA | Liao, CZ,et al."Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators".EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 40.7(2005):632-640. |
入库方式： OAI收割
来源：过程工程研究所
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