论文部分内容阅读
虚拟活性化合物的自动生成是从药效团和预先设定的结构碎片出发,通过碎片选择、碎片组装和柔性构象搜索来获得虚拟活性结构.经过对HIV-1蛋白酶抑制剂药效团进行虚拟活性化合物生成,得到了16个虚拟活性化合物,通过构象分析发现生成的化合物满足药效团的限制条件.说明这一方法能够有效的生成虚拟活性结构,与药效团检索结果对比发现生成的虚拟活性结构新颖易于合成.
The automatic generation of virtual active compounds is based on the pharmacophore and the pre-set structural fragments, and the virtual active structures are obtained through fragment selection, fragment assembly and flexible conformation search.After the virtual activity of HIV-1 protease inhibitor pharmacophore Compounds were obtained and 16 virtual active compounds were obtained.The conformational analysis showed that the generated compounds meet the pharmacophore constraints.This method can effectively generate the virtual active structure and found the virtual activity compared with the results of the pharmacophore search Novel and easy to synthesize.