Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators.
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 PPARgamma 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.
Liao
Chenzhong
C
Chipscreen Biosciences, Ltd. Research Institute of Tsinghua University, Suite C301, P.O. Box 28, Shenzhen, Guangdong 518057, China. czliao@chipscreen.com
Liu
Bing
B
Shi
Leming
L
Zhou
Jiaju
J
Lu
Xian-Ping
XP
D020650:Combinatorial Chemistry Techniques; D015195:Drug Design; D006801:Humans; D046609:Libraries, Digital; D008024:Ligands; D008722:Methods; D047495:PPAR gamma / Q000737:chemistry*
D008024:Ligands; D047495:PPAR gamma