The 3D-QSAR Studies Towards Spingosine-1-Phosphate Receptor 1 Agonists Based on Molecular Docking Al

来源 :第九届IUPAC化学生物学国际研讨会暨第八届世界华人药物化学研讨会 | 被引量 : 0次 | 上传用户:xxj3918
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  Spingosine-l-phosphate receptor 1(S1PR1) has attracted significant attention as a target for the treatment of autoimmune diseases and transplant rejection1.20 S1PR1 agonists have been docked into the active site of S1PR1 using CDOCKER method and the binding model between S 1PRl and the agonists was obtained.Based on the binding conformations,3D-QSAR model was built.Conventional r2 value is 0.989 while the 5-fold cross-validated q2 value is 0.555.Furthermore,the model was validated using an external test set containing 4 compounds with an r2 value of 0.808.These results suggested a predictive model has been successfully obtained.The information from molecular docking and 3D-QSAR may give us some valuable hints for further lead optimization.
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