| 计算机辅助药物设计专家系统Apex中镇痛药物数据库的建立 |
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| 引用本文： | 李松,焦克芳.计算机辅助药物设计专家系统Apex中镇痛药物数据库的建立[J].计算机与应用化学,1995,12(1):38-41. |
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| 作者姓名： | 李松 焦克芳 |
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| 作者单位： | 军事医学科学院毒物药物研究所 |
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| 摘 要： | 文章扼要介绍了计算机辅助药物设计专家系统Ａｐｅｘ中镇痛药物建立的方法和过程，同时也讨论了用药物设计专家系统Ａｐｅｘ进行全新药物设计的方法，并依据哌替啶类药物的药效团设计了一个与这一药效团相符的新化合物。
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| 关 键 词： | 镇痛 数据库 药物设计 专家系统 |
DATABASE DESIGN FOR ANALGESIC DRUGS IN APEX-3D SYSTEM OF COMPUTER-AIDED DRUG DESIGN |
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| Li Song, Jiao Kefang, Zheng Zhibing, Lu Zhongzheng, Xie Yunde.DATABASE DESIGN FOR ANALGESIC DRUGS IN APEX-3D SYSTEM OF COMPUTER-AIDED DRUG DESIGN[J].Computers and Applied Chemistry,1995,12(1):38-41. |
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| Authors: | Li Song Jiao Kefang Zheng Zhibing Lu Zhongzheng Xie Yunde |
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| Abstract: | A database on the correlation of biological activity with three-dimensional structure for analgesic drugs is presented, using Apex 3D, wich is an expert system for biological activity classification and prediction. The main design ideas and processes of the database are described, including searching for stable conformation, superimposing analgesic drug molecules and building reliable models for significant biophores. Its utility in the study of the biophores of Pethidine-type drugs and a new compound design according with the biophore are also discussed. |
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| Keywords: | Analgesic drug Structure-activity relationship Database |
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