随着分子生物学、结构生物学、生物信息学及药物合理设计等学科的快速发展，依托计算机辅助设计，借助抗原结构及抗原-抗体作用模式开展抗体分子的合理优化、新药靶（功能表位）理性判别、新抗体分子从头设计成为可能。基于前期自然科学基金重大项目子课题“基于抗原抗体相互识别的立体结构信息设计新型功能分子”的工作基础，拟通过理论判别抗原结构、抗原-抗体作用复合物空间构象，开展抗体信息数据库的构建、构象性抗原表位的理性判别，利用静态、动态不同条件探讨抗原、抗体的分子识别模式；依托表位的结构特征以及抗原-抗体作用的结构模式开展抗体的合理化改造；进一步利用虚拟构象库筛选技术、计算机辅助分子设计技术，同时结合实验研究开展基于抗原结构的抗体分子设计，提出原创性抗体药物研发的新思路、新策略，建立具有自主知识产权的抗体研发新方案，为我国抗体药物研发奠定基础。

With the rapid development of molecular biology, structural biology, bioinformatics and rational design of drugs, using the computer-guided molecular design, it becomes possible to carry out the rational optimization of antibody molecules, new drug target (i.e. functional epitopes) rational determination and novel antibody molecules de novo design with the antigen structure and antigen-antibody interaction model . Based on the present plan of the Natural Science Fund Major Project, the new functional molecule design based on the three-dimensional structure information of antigen and antibody, in the research work, the antibody information database by theoretical determination of antigen structure and antigen-antibody interaction complex will constructed. And the molecular recognition model of antigens and antibodies will be carried out by static and dynamic conditions. The structural features of epitopes and the structural patterns of antigen-antibody will be used to rationalize the transformation of the antibody. Furthermore, the virtual conformational library screening technology and computer-aided molecular design technology will be developed. At the same time, combined with the experimental study, new ideas and strategies of original antibody drug research and development are put forward to establish a new antibody research program with independent intellectual property rights. It should be lay the foundation for the development of antibody drugs in China.