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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。
AVAL is a self-designed and implemented virtual combinatorial derivative system. The system is based on the AVALsdk molecular topology processing module, which is encapsulated and integrated into AVALapp, a combined derivative program. The CGI website is developed in C / S mode and the AVALd daemon is added to meet the AVALapp multi-task and long-running requirements. The system with the organic synthesis database, can query the molecular skeleton synthesis formula, but also automatically provide about 100 kinds of substituents. In addition to the molecular skeleton, users can submit their own organic synthesis reactions and substituents. For each molecular backbone, depending on the number of R groups and the number of substituents per R group, AVAL can generate derivatives of different orders of magnitude.