计算机辅助药物筛选平台及应用

宋新蕊, 李达, 陈洁, 赵勇

北京市计算中心,北京100094



摘要:

先导化合物发现是创新药物研发的最重要环节之一。针对目前海量功能不明确的小分子化合物，本文构建了一个用来实现快速发现先导化合物，有效降低药物研发成本的计算机辅助药物筛选平台。该平台采用分布式架构思想，集成了AutoDock Vina和多个小分子库，具有数据安全、计算与存储的负载均衡以及实时监控的特点。应用平台进行先导化合物筛选，在较短时间发现了有针对性的活性小分子化合物，命中率高，大大缩短先导化合物发现周期。该平台具有很好的实用性和良好的扩展性。

关键词:  虚拟筛选 超算平台 AutoDock Vina 化合物库 先导化合物发现

DOI：10.3969/j.issn.1672-5565.2014-04.20140411

分类号:

基金项目:北京市科学技术研究院创新团队计划( IG201305C1)支持。



Computer aided drug screening platform and its application

SONG Xinrui, LI Da, CHEN Jie, ZHAO Yong

Beijing Computing Center, Beijing 100094,China

Abstract:

Lead compound discovery is the key step of innovative drug research and development. For large numbers of small molecules whose function are not clear, we have established a computer aided drug screening platform (www.vslead.com), which has been considered as a way for quick lead compound discovery and costs reduce. The platform adopted distributed architecture and integrated AutoDock Vina and a number of small molecule libraries. It is featured with data security, load balancing about computation and storage, and real time monitoring.Utilizing the facility provided by the platform, we found an active compound tested by wet lab experiment quickly. Therefore, users can have higher chances to find active compounds and the time of lead compound discovery can be shortened. The platform has very good practicability and extendibility.

Key words:  Virtual screening Super computing platform Compound library AutoDock Vina Lead compound discovery