| 曲晓虹,纪玮佳,王卓亚,等.基于结构的小分子对接软件的评估与应用研究[J].中国海洋药物,2018,37(4):23-30. |
| 基于结构的小分子对接软件的评估与应用研究 |
| Evaluation and Application of small molecule docking software based n structure |
| 投稿时间：2017-09-07 修订日期：2017-11-27 |
| DOI： |
| 中文关键词: 抗肿瘤 分子对接 虚拟筛选 c-Met蛋白 EGFR蛋白 |
| English Keywords:Antitumor Molecular Docking Virtual Screening c-Met Protein EGFR Protein |
| Fund Project: |
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| 摘要点击次数: 5911 |
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| 中文摘要: |
| 目的 通过对比三种分子对接软件(MOE、LeDock、AutoDock …Vina)针对c-Met蛋白的虚拟筛选的准确性,选取准确性比较高的软件针对EGFR蛋白展开虚拟筛选,获得打分较高的候选化合物。方法采用虚拟筛选的方法,利用c-Met信号蛋白抑制剂作为评价体系,对MOE,AutoDock Vina,LeDock三种对接软件进行了对接结果比较,以此来评价各个软件之间的对接准确性。在此基础上,选择准确性高的软件对EGFR突变靶标开展小分子抑制剂的虚拟筛选,筛选出评价和作用良好的小分子化合物。结果与结论 对比结果显示MOE和LeDock软件的对接准确度和操作简易度要高于AutoDock Vina软件,并通过筛选,得到了评价良好的小分子化合物。 |
| English Summary: |
| Objective Evaluation of the accuracy of three docking packages (MOE, LeDock, and AutoDock Vina against the c-Met protein system, and selection of the software with better performance for virtual screening against the EGFR protein to obtain higher scoring candidate compounds as well as their binding modes at EGFR. Methods Virtual screening was applied to identify probable high binding affinity ligands against the EGFR proteins and determine their binding modes at EGFR. Results and Conclusion The performance of MOE and LeDock is better than AutoDock Vina for virtual screening, and some small molecule compounds with high docking score are obtained by screening against the EGFR. |
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