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首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >A three-dimensional pharmacophore model for dipeptidyl peptidase IV inhibitors.
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A three-dimensional pharmacophore model for dipeptidyl peptidase IV inhibitors.

机译：二肽基肽酶IV抑制剂的三维药效团模型。

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摘要

Dipeptidyl peptidase IV (DPP-IV) is a valid drug target for type-2 diabetes and DPP-IV inhibitors have been proven to efficiently improve glucose tolerance. In our study, 3D pharmacophore models were generated using a training set of 22 DPP-IV inhibitors. The best model consisted of important chemical features and mapped well into the active site of DPP-IV. The model gave high correlation coefficients of 0.97 and 0.84 for the training set and the test set, respectively, showing its good predictive ability for biological activity. Furthermore, the pharmacophore model demonstrated the capability to retrieve inhibitors from database with a high enrichment factor of 42.58. All results suggest that the model provides a useful tool for designing novel DPP-IV inhibitors.
机译：二肽基肽酶IV（DPP-IV）是2型糖尿病的有效药物靶标，DPP-IV抑制剂已被证明可有效改善葡萄糖耐量。在我们的研究中，使用22种DPP-IV抑制剂训练集生成了3D药效团模型。最佳模型由重要的化学特征组成，并很好地映射到DPP-IV的活性部位。对于训练集和测试集，该模型分别具有0.97和0.84的高相关系数，显示出对生物活性的良好预测能力。此外，药效团模型证明了从数据库中以42.58的高富集因子检索抑制剂的能力。所有结果表明该模型为设计新型DPP-IV抑制剂提供了有用的工具。

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