搭建基于ROCKS的计算机集群系统虚拟筛选13位淀粉样前体蛋白分泌酶1抑制剂

Establishment of ROCKS-based computer cluster system for virtual screening of beta site app amyloid precursor protein secretases 1 inhibitors

目的 搭建价格便宜的计算机集群用于大规模药物虚拟筛选β位淀粉样前体蛋白分泌酶1（BACE-1）抑制剂.方法 对32台普通个人计算机（PC）进行安装部署Rocks4.3集群操作系统,使用系统自带的默认资源管理软件Sun Grid Engine（SGE）,利用AutoDock 4.0在PC集群上进行大规模的虚拟筛选BACE-1抑制剂.结果 针对老年性痴呆发病的关键酶BACE-1成功地虚拟筛选了Sigma公司100000个小分子化合物数据库,发现了2个具有开发潜力的苗头化合物.其解离常数分别为303.36和1.79 nmol/L,半数抑制浓度为（91.0±3.5）和（73.0±4.8）μmol/L.结论 利用普通计算机集群系统可以象高性能计算机一样完成药物虚拟筛选工作.

Objective To establish a low-cost PC cluster used for large-scale virtual screening of beta site app amyloid precursor protein secretases 1（BACE-1） inhibitors. Methods A cluster of 32 personal computers was established based on Rocks 4.3 operating system. Supported by the built-in Sun Grid Engine （SGE） as the default file explorer,AutoDock 4.0 was used for large-scale virtual screening of BACE-1inhibitors on this PC cluster. Results With BACE-1,the key enzyme of Alzheimer＇ Disease as a target,virtual screening successfully identified 2 hits out of 100 thousand compounds in Sigma compound database as promising compounds for potential development of BACE-1 inhibitors. Their dissociation constants were 303.36 and 1.79 nmol/L respectively,and their inhibitory concentration 50 were （91.0±3.5）and （73.0±4.8）μmol/L. Conclusion A cluster of usual PC can perform virtual screening as competently as high performance computers （HPC）.