| 虚拟活性化合物的自动生成 |
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| 引用本文： | 陈海峰,荔建锋,姚建华,袁身刚,郑崇直.虚拟活性化合物的自动生成[J].化学学报,2000,58(5):529-532. |
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| 作者姓名： | 陈海峰 荔建锋 姚建华 袁身刚 郑崇直 |
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| 作者单位： | 中国科学院上海有机化学研究所,计算机化学开放实验室,上海,200032 |
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| 基金项目： | 科技部科技攻关项目，国家重点基础研究发展计划(973计划)，中-法合作项目，国家自然科学基金，国家自然科学基金，教育部留学回国人员科研启动基金，上海市科技开发基金，96-547-01-01,96-547-01-02，G1998051115，PRA 98M-A036，29832050，29872048，，98BSH1426，，，，，，， |
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| 摘 要： | 虚拟活性化合物的自动生成是从药效团和预先设定的结构碎片出发,通过碎片选择、碎片组装和柔性构象搜索来获得虚拟活性结构。经过对HIV-1蛋白酶抑制剂药效团进行虚拟活性化合物生成,得到了16个虚拟活性化合物,通过构象分析发现生成的化合物满足药效团的限制条件。说明这一方法能够有效的生成虚拟活性结构,与药效团检索结果对比发现生成的虚拟活性结构新颖易于合成。
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| 关 键 词： | 虚拟活性化合物 自动生成 酶抑制剂 药效团 计算化学 |
| 修稿时间： | 1999年10月27 |
Automatic generation virtual bio-active compounds |
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| CHEN Hai-feng,LI Jiang-feng,YAO Jian-hua,YUAN Shen-Gang,ZHENG Chong-Zhi.Automatic generation virtual bio-active compounds[J].Acta Chimica Sinica,2000,58(5):529-532. |
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| Authors: | CHEN Hai-feng LI Jiang-feng YAO Jian-hua YUAN Shen-Gang ZHENG Chong-Zhi |
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| Institution: | Shanghai Inst Organ Chem., CAS.Shanghai(200032) |
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| Abstract: | The described automatic generation of virtual bio - active compounds starts from pharmacophore and pre - selected fragments. The generation process consists of three stages: selection of fragments, assemblage of fragments and conformation flexible searching. This method is demonstrated by an example that sixteen virtual bio - active compounds were generated starting from HIV - 1 protease inhibitors pharmacophore in this work. The results of conformation analysis showed that the pharmacophore is contained in the favorite conformers of the generated structure. It was showed that this method could generate virtual bio - active structure effectively. In comparing of the results from 3D structure searching, the generated structures have novel structural features and they are easier to be synthesized. |
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| Keywords: | virtual bio - active compounds automatic generation pharmacophore HIV - 1 protease inhibitors |
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