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
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DOI：
10.1016/j.ejmech.2005.02.006
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发表时间：
2005-07-01
影响因子：
6.7
通讯作者：
Lu, XP
中科院分区：
文献类型：
--
作者：
Liao, CZ;Liu, B;Lu, XP
根据PPAR调节剂的结构特点，利用SMILES字符串构建了包含1226，625个化合物的虚拟组合库。采用选定的ADME过滤器从该文库中强制具有不良药物样性质的化合物。该文库通过CONCORD 4.0转换为sdf和mol2文件，然后通过DOCK 4.0对接到PPAR γ，以鉴定可能是针对2型糖尿病和其他代谢疾病的潜在药物线索的新化学实体。通过Visual Basic.net进一步可视化了利用SMILES字符串构建虚拟组合库的方法，为其他类型虚拟组合库的生成提供了方便。(c)2005年，Elsevier SAS。All rights reserved.
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.