化学计量学在药物分子设计中的应用研究

We have finished the software of molecular design which is based on minimal energy of docking, and finished GA-GP union algorithm that has been applied in QSAR, and finished the spherical harmonic function in molecular matching and similarity. The novel algorithms that we proposed in this project are: the union of GA-GP, Taboo search, spherical harmonic function, particle swarm optimization, orthogonal projection, independent component analysis and sliced inverse regression etc.. Meanwhile, we focus our attention on bioinformatics, which include microarray data analysis, protein structure prediction and molecular design, and do data mining about biological data.

本课题是根据计算机辅助药物分子设计和组合化学蓬勃发展的基础上提出来的。主要研究化学计量学在药物分子设计中的应用，系统开发自主的以遗传算法为基础的分子设计软件，特别是遗传算法和遗传程序设计结合的新方法，有望在分子对接和分子碎片组合等方面取得突破。