• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Molecular Biology >DEVELOPMENT AND VALIDATION OF A GENETIC ALGORITHM FOR FLEXIBLE DOCKING
【24h】

DEVELOPMENT AND VALIDATION OF A GENETIC ALGORITHM FOR FLEXIBLE DOCKING

机译：柔性对接遗传算法的开发与验证

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Prediction of small molecule binding modes to macromolecules of known three-dimensional structure is a problem of paramount importance in rational drug design (the ''docking'' problem). We report the development and validation of the program GOLD (Genetic Optimisation for Ligand Docking). GOLD is an automated Ligand docking program that uses a genetic algorithm to explore the full range of ligand conformational flexibility with partial flexibility of the protein, and satisfies the fundamental requirement that the ligand must displace loosely bound water on binding. Numerous enhancements and modifications have been applied to the original technique resulting in a substantial increase in the reliability and the applicability of the algorithm. The advanced algorithm has been tested on a dataset of 100 complexes extracted from the Brookhaven Protein DataBank. When used to dock the ligand back into the binding site, GOLD achieved a 71% success rate in identifying the experimental binding mode. (C) 1997 Academic Press Limited. [References: 87]
机译：小分子与已知三维结构的大分子结合模式的预测是合理药物设计中至关重要的问题（“对接”问题）。我们报告了GOLD（配体对接的基因优化）程序的开发和验证。 GOLD是一个自动的配体对接程序，它使用遗传算法来探索配体构象柔性的全部范围以及蛋白质的部分柔性，并满足配体必须在结合时置换松散结合的水这一基本要求。大量的增强和修改已应用于原始技术，从而大大提高了算法的可靠性和适用性。该高级算法已在从Brookhaven Protein DataBank提取的100种复合物的数据集中进行了测试。当用于将配体对接回到结合位点时，GOLD在鉴定实验性结合模式时获得了71％的成功率。 （C）1997 Academic Press Limited。 [参考：87]

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号