کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9769250 | 1501246 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators](/preview/png/9769250.png)
چکیده انگلیسی
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 PPARγ 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: European Journal of Medicinal Chemistry - Volume 40, Issue 7, July 2005, Pages 632-640
Journal: European Journal of Medicinal Chemistry - Volume 40, Issue 7, July 2005, Pages 632-640
نویسندگان
Chenzhong Liao, Bing Liu, Leming Shi, Jiaju Zhou, Xian-Ping Lu,