虚拟组合衍生程序系统的研制  

Implementation of a virtual combinatorial enumeration system

作　　者：乔园园[1] 张明浩[1] 刘冲[1] 张明涛[1] 

机构地区：[1]南开大学化学院,天津300071

出　　处：《计算机与应用化学》2007年第2期193-195,共3页Computers and Applied Chemistry

摘　　要：AVAL是一个自行设计、实现的虚拟组合衍生程序系统。该系统的基础是分子拓扑结构处理模块AVALsdk,经封装、集成为组合衍生程序AVALapp;再以C/S方式开发了CGI网站,并增加守护程序AVALd以适应AVALapp多任务、长时间运行的要求。该系统配合有机合成数据库,能查询分子骨架合成通式,还自动提供约100种取代基。除分子骨架,用户也可以提交自己的有机合成反应和取代基。对每个分子骨架,根据其R基团数目和每个R基团取代基数目的变化,AVAL可以生成不同数量级的衍生结构。A virtual combinatorial enumeration system, AVAL, is introduced from its architecture to functions, with demonstration of examples. AVALsdk is the basic modules for handling molecular topological structures and is developed using C/C ＋＋. The kernel application named AVALapp is encapsulated from AVALsdk and is buih into Apache/MySQL/PHP web architecture. As AVALapp will run for muhitasks and need long-term operation, the default CGI is enhanced using AVALd that is a daemon for monitoring all the tasks for enumerations. AVAL integrates a database of organic synthetic reactions from which the synthetic approach could be found for the scaffold, provides about 100 kinds of various substituents for the R-groups. AVAL also accept user-defined reactions and substituents. Depends on the number of the R-groups on the scaffold, and the number of substituents for each R-group, AVAL can generate derivatives at different magnitude.

关 键 词：组合化学 分子库 有机合成 取代基 守护进程 

分 类 号：TP31[自动化与计算机技术—计算机软件与理论]