| 王希诚,赵晓宇,康玲,李洪林.一种采用知识打分函数的分子对接方法[J].,2010,(2):157-161 |
| 一种采用知识打分函数的分子对接方法 |
| A molecular docking method using knowledge scoring function |
| |
| DOI：10.7511/dllgxb201002001 |
| 中文关键词: 分子对接 知识打分函数 遗传算法 优化模型 |
| 英文关键词: molecular docking knowledge scoring function genetic algorithm optimization model |
| 基金项目:国家自然科学基金资助项目10772042；“八六三”国家高技术研究发展计划资助项目2006AA01124. |
|
| 摘要点击次数: 1447 |
| 全文下载次数: 2782 |
| 中文摘要: |
| 分子对接是计算机辅助药物分子优化设计的重要组成部分．引入了一种通过计算原子对间距离来评价结合自由能的知识打分函数，其构造方法与平均力势能函数相似．同时采用基于信息熵的多种群自适应遗传算法，形成一种新型的分子对接程序KGAsDock．给出与著名的分子对接程序DOCK6.1的对接结果比较，数值实验表明，该算法在不降低计算效率的前提下，提高了对接的精度． |
| 英文摘要: |
| Molecular docking plays an important role in computer-aided drug molecular optimal design. A knowledge scoring function for estimating the binding free energy by means of distances between atom pairs is introduced, whose formula is similar to that of potential of mean force (PMF). Based on the knowledge scoring function, and combining an improved multi-population adaptive genetic algorithm based on information entropy, a new docking program KGAsDock is developed. The comparing with famous docking program DOCK6.1 is given, and the numerical results show that the method can improve the docking accuracy considerably without reducing computing efficiency. |
|
查看全文
查看/发表评论 下载PDF阅读器 |
| 关闭 |
|
|
|