Drug@home:三维分子相似性的分布式计算平台
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- 英文论文题名：Drug@home:An Integrated Platform for 3D Molecular Similarity Calculation Based On Distributed Computing Model
- 论文作者：张景广 ; 潘晨旭 ; 李洪林
- 英文论文作者：Jingguang Zhang ; Chenxu Pan ; Honglin Li ; School of Information Science and Engineering ; East China University of Science and Technology ; School of Pharmacy ; East China University of Science and Technology
- 年：2016
- 作者机构：华东理工大学信息科学与工程学院;华东理工大学药学院;
- 论文关键词：三维分子相似性 ; 虚拟筛选 ; 骨架跃迁 ; 多向药理学 ; 分布式计算
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第二十五分会：化学信息学与化学计量学
- 语种：中文
- 分类号：TQ460.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第二十五分会 ; 化学信息学与化学计量学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：106k
- 原文格式：D
- 会议级别：全国
摘要
SHAFTS是本课题组发展的基于化学特征匹配和形状相似性评价的三维分子相似性评价算法~([1,2]),现已被广泛应用于虚拟筛选、骨架跃迁及多向药理学研究。但是该方法在针对超大规模数据库的实际运用中,面临着巨大计算资源需求的问题。为解决上述现状,本文利用分布式计算技术~([3]),结合BOINC志愿计算~([4])框架对SHAFTS进行整合,搭建了国内首个药物设计分布式计算平台Drug@home。平台试运行期间已成功吸引了数个地区的数百台计算设备的参与,显示了分布式计算解决三维分子相似性计算大规模应用问题以及为药物设计模拟计算提供计算资源的巨大潜力。
SHAFTS adopts a hybrid similarity metric combined with molecular shape and colored(labeled) chemistry groups for 3D similarity calculation and ranking,which was widely used in virtual screening,scaffold hopping and network pharmacology.However,it needs a large number of computing resource when the number of molecules required to be computed is large.In this study,we present the first drug design project in China named Drug@home,which uses distribute computing model to solve the limited computing resource problem.The project uses the well-known volunteer computing framework named BOINC to distribute,collect,and validate the results that are solved independently at individual computers of volunteers connected to the project.During the runtime of the platform,it had facilitated hundreds of types of computing practices from different regions,indicating the potential computing power for computer aided drug design.
SHAFTS adopts a hybrid similarity metric combined with molecular shape and colored(labeled) chemistry groups for 3D similarity calculation and ranking,which was widely used in virtual screening,scaffold hopping and network pharmacology.However,it needs a large number of computing resource when the number of molecules required to be computed is large.In this study,we present the first drug design project in China named Drug@home,which uses distribute computing model to solve the limited computing resource problem.The project uses the well-known volunteer computing framework named BOINC to distribute,collect,and validate the results that are solved independently at individual computers of volunteers connected to the project.During the runtime of the platform,it had facilitated hundreds of types of computing practices from different regions,indicating the potential computing power for computer aided drug design.
引文
[1]X.Liu,H.Jiang,H.Li.J.Chem.Inf.Model.2011,51(9):2372
[2]W.Lu,X.Liu,X.Cao,M.Xue,K.Liu,Z.Zhao,X.Shen,H.Jiang,Y.Xu,J.Huang,H.Li.J.Med.Chem.2011,54(10):3564
[3]R.Prodan,T.Fahringer.Springer-Verlag,2007
[4]L.F.Sarmenta.MIT.2001
[2]W.Lu,X.Liu,X.Cao,M.Xue,K.Liu,Z.Zhao,X.Shen,H.Jiang,Y.Xu,J.Huang,H.Li.J.Med.Chem.2011,54(10):3564
[3]R.Prodan,T.Fahringer.Springer-Verlag,2007
[4]L.F.Sarmenta.MIT.2001