计算机药物辅助设计cadd课件讲资料.ppt

* The default molecular fields used in CoMFA studies are the steric and the electrostatic fields. The steric field represent the volume of the studied ligands. This field will allow to identify region generated arounf the ligands which produce favorable and defavorable steric interaction with aa present within the active site of the protein. * * DPPS描述子模拟HLA-A*0201结合肽 DPPS描述子模拟HLA-A*0201结合肽 结合意义：抗原肽与凹槽分子能否结合以及结合强弱将直接影响抗原肽被递呈和表达以及最终激活CD8+ T细胞等后续免疫过程。认为找到能够与之发生结合的肽段是当前疫苗开发的瓶颈之一 HLA*0201/肽复合物结构及抗原肽的剥离结构 DPPS描述子模拟HLA-A*0201结合肽 数据集：152个HLA-A*0201结合肽取自Doytchinova等人文献报道 建模方法：GA-PLS 建模结果如下图 DPPS描述子