考虑蛋白质柔性的分子对接算法与程序设计

项目名称： 考虑蛋白质柔性的分子对接算法与程序设计

项目编号： No.20803022

项目类型： 青年科学基金项目

立项/批准年度： 2009

项目学科： 化学工业

项目作者： 李洪林

作者单位： 华东理工大学

项目金额： 18万元

中文摘要： 本课题发展了多套具有自主知识产权的药物筛选及设计方法，包括：考虑蛋白质柔性分子对接程序、通用打分函数、分子相似形程序、药效团程序，已获软件版权4项；并以自主发展的程序和方法，针对一些与重大疾病相关的药物靶标开展药物发现等实验验证和应用，验证上述所发展的方法的同时获得了数十个先导化合物。相关成果已发表研究论文21篇，获得软件版权4项，申请发明专利20余项，已获得授权专利2项。获得先导化合物30余个，部分化合物已获得科技部新药创制重大专项的资助，开展候选药物及临床前研究。

中文关键词： 分子对接；虚拟筛选；打分函数；遗传算法；蛋白质柔性。

英文摘要： In this project, we have developed various sets of drug screening and design methods with independent intellectual property, including molecular docking program considering protein flexibilities, general scoring functions, molecular similarity program, pharmacophore program, for which we have obtained four software copyrights. In the meantime, we have performed experimental validations and application against several target systems for major diseases, and obtained dozens of potent lead compounds using the above programs. We have published 21 research articles on methodology development or application, obtained 4 software copyrights, submitted over 20 patent applications with 2 approved patents. Based on the discovered leads, we have got several grants from the National S&T Major Project of China for drug candidate and preclinical research.

英文关键词： Molecular Docking; Virtual Screening; Scoring Function; Genetic Algorithm; Protein Flexibility.