华中科技大学学报（自然科学版）2011，Vol.39Issue(z1)：205-208,4.
新药研发网格中药物分子的对接方法
Molecular docking methods based on drug discovery grid
摘要
Abstract
Two optimization models for drug molecular design was presented, which were used to find optimal molecular orientation and conformation by minimizing the intermolecular interaction energy. Rough docking model considers ligand flexibility only. The cartesian coordinates of the ligand centre and the torsion angles of the ligand atoms were as the design variables. And the receptor was treated as a rigid body. Refined docking model considers the flexibility of both the ligand and receptor simultaneously. A concept of residue groups was introduced to describe the protein movement approximately and the movement of ligand was described as same as the rough docking model. An adaptive genetic algorithm in conjunction with multi-population genetic strategy entropy-based searching technique with narrowing down space and the quasi-exact penalty function was developed to solve the optimization problem, making the high efficiency of genetic evolution. The new docking programs AGAsDock (rough docking) and FlexGAsDock (refinded docking) have been developed on the Drug Discovery Grid. The docking results show that the method can efficiently used in the drug molecular design and give kind grid speedup and efficiency.关键词
网格计算；药物分子设计；对接；优化；受体；配体；虚拟筛选；蛋白质柔性Key words
grid computing/ drug molecular design / docking/ optimization/ receptor/ ligand/ virtual screening/ protein flexibility分类
信息技术与安全科学引用本文复制引用
李正夫,康玲,于坤千,王希诚..新药研发网格中药物分子的对接方法[J].华中科技大学学报（自然科学版）,2011,39(z1):205-208,4.基金项目
国家自然科学基金资助项目(11072048)；国家高技术研究发展计划资助项目(2006AA01A124). （11072048）
