科研信息化助力合理药物设计新发展  

e-Science Platform Construction Accelerates the Development of Rational Drug Design

作　　者：胡骏驰 徐盼[1] 陈彦韬 刘婷婷[2] 陆冬[1] 徐圆[1] 阳怀宇[1] 罗小民[1] 朱维良[1] 郑明月[1] 于坤千[1] 罗成[1] 蒋华良[1,2] 

机构地区：[1]中国科学院上海药物研究所,上海201203 [2]上海科技大学生命科学与技术学院,上海201210

出　　处：《中国科学院院刊》2016年第6期624-638,共15页Bulletin of Chinese Academy of Sciences

摘　　要：大数据时代,超级计算机促进了合理药物设计研发,这种药物研究模式的转变推动了创新新药发现又一个春天的到来。科研信息化基础设施的升级,包括高性能计算机处理器技术的不断更新,新的资源模式的出现,使得超算技术与计算生物学、计算化学密切结合,进一步为传统的药物发现和计算机辅助药物设计增添了新功能,加速了分子动力学模拟和虚拟筛选等的研究进程。文章从药物设计学方法研究、药代动力学模型设计和药物设计方法的具体应用三个方面对当今合理药物设计领域的新发展进行了评述,详尽阐释了科研信息化在提高效率、降低成本、加快进程、管控风险及提升研发价值和创新能力方面的优势。As the big data era approaching, supercomputer-guided rational drug discovery and design provides a new opportunity for modern drug discovery. The infrastructure upgrades of e-science platform, including the high-performance computers＇ microprocessors development, and the appearance of new resource pattern, connect supercomputer with computational biology and computational chemistry, add new features to the traditional drug discovery and computer-aided drug design, as well as speed up the research process of the molecular dynamics simulation and the virtual screening. To illustrate the advantage of e-science platform in efficiency enhancement, cost reduction, process acceleration, risk management, as well as value improvement of research and innovative ability, this review covers a comprehensive range of the current development of rational drug design from three respects： the methodology research of drug design, the pharmacokinetics model design, and the drug design application.

关 键 词：科研信息化 合理药物设计 计算机辅助药物设计 

分 类 号：R91[医药卫生—药学]