CAJ | 학술논문

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。
선도화합물발현시창신약물연발적최중요배절지일。침대목전해량공능불명학적소분자화합물，본문구건료일개용래실현쾌속발현선도화합물，유효강저약물연발성본적계산궤보조약물사선평태。해평태채용분포식가구사상，집성료AutoDock Vina화다개소분자고，구유수거안전、계산여존저적부재균형이급실시감공적특점。응용평태진행선도화합물사선，재교단시간발현료유침대성적활성소분자화합물，명중솔고，대대축단선도화합물발현주기。해평태구유흔호적실용성화량호적확전성。
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.