摘要
药物虚拟筛选的方法被广泛应用于从百万数量级的类药分子数据库中挑选出潜在的活性候选化合物,相比较于传统的流程可以显著降低研发成本和时间。为此,我们建立了一个大型分布式计算阵列,本论文详细说明了阵列系统的建立方法和对应的虚拟筛选流程。通过对以极光激酶A为药物筛选靶点的测试,我们从数据库中得到了包含已知的高活性分子等多个候选化合物,验证了系统的可行性。
Virtual screening is widely used to distinguish potential candidate compounds from inactive molecules in compound libraries of massive drug-like molecules in order to lower the cost and time consuming of high throughput screening. For this reason, we established a distributed-computing system, detailed instruct large-scale virtual screening measures and tested it with Aurora A at different scales of compound datasets, Several candidates were obtained and one of which had been reported with high activity.
出处
《计算机与应用化学》
CAS
2015年第9期1025-1030,共6页
Computers and Applied Chemistry
基金
Supported by National natural Science Foundation of China 21302102
Tianjin Municipal Science and Technology Commission Grants 12ZCZDSY14500 and 13JCYBJC20900~~
