蛋白质突变仿真&虚拟筛选系统的开发和应用

筛选因过程复杂造成费钱费时费力,成为定向进化的瓶颈。因此,开发出蛋白质突变仿真&虚拟筛选系统,以部分替代实验筛选,提高筛选效率,具有十分重要的意义。利用对字符串的随机替换来模仿蛋白质序列的突变,通过加权二肽组成、偏最小二乘回归等数学模型对产生的蛋白质序列进行筛选。开发的蛋白质突变仿真&虚拟筛选系统软件,可以部分替代实验筛选。软件在WINDOWS XP及DotNetFramework 2.0下运行稳定,计算速度快,拟合结果良好,基本可以满足数据处理的需要。软件的参数灵活可调,能够输出各种数据,可以方便分析验证,也可与其它软件整合进行数据分析以达到研究目的。

The design of MVS software and its application

Screening is the bottleneck of directional evolution,as it was costly and time consuming.The present paper aims to develop a system to partly replace the experimental screening.Virtual mutation of protein sequence was achieved by random replacement of string. Screening for the bank of mutants was realized based on the weighted dipeptide and partial least-square regression model.A software written with VC#2.0 programming language was presented to realize mutation simulation & virtual screening for protein.Three types of protein mutation,named virtual directed evolution,virtual site-directed mutation,and virtual saturation mutagenesis can be achieved.The results were encouraging and could partly replace the experimental screening.With adjustable parameters,easily integrated with other software,the software we developed could run smoothly under the Windows XP system with the.NET 2.0 framework.