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本文探索了应用反向对接技术研究激酶抑制剂选择性的可行性。首先通过收集晶体结构数据或使用同源建模方法建立了包含422个激酶的靶点三维结构数据库,在此基础上建立了反向对接激酶靶点筛选方法,并对相关参数和打分函数进行了优选。最后,选取了7个典型的选择性激酶抑制剂作为例子,用于测试该反向对接激酶靶点筛选方法。结果表明,这些激酶抑制剂的选择性作用靶点均具有较高的打分值(打分值均排在所测试激酶的35%以内)。本文的研究提示,反向对接技术可以应用于激酶靶点虚拟筛选,并进而应用于激酶抑制剂的选择性研究。
This article explored the application of reverse docking technology to study the feasibility of kinase inhibitor selectivity. First of all, by collecting the crystal structure data or using the homology modeling method to establish a database containing 422 kinase target three-dimensional structure, based on which a reverse docking kinase target screening method was established, and the relevant parameters and scoring functions were Preferred. Finally, seven typical selective kinase inhibitors were chosen as an example to test this reverse-docking kinase target screening method. The results showed that all of these kinase inhibitors had high scoring targets (scoring values within 35% of tested kinases) for selective targets. This study suggests that the reverse docking technology can be applied to the virtual screening of kinase targets, and then applied to the selective study of kinase inhibitors.