| 有机化合物疏水性参数的QSPR研究 |
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| 引用本文： | 刘文杰,郭明,徐尊,王咏梅.有机化合物疏水性参数的QSPR研究[J].计算机与应用化学,1999,16(5):389-390. |
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| 作者姓名： | 刘文杰 郭明 徐尊 王咏梅 |
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| 作者单位： | 塔里木农垦大学基础课部!新疆阿拉尔843300 |
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| 基金项目： | 国家自然科学基金，新疆生产建设兵团科委科研基金 |
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| 摘 要： | 电荷加权部分表面积ＣＰＳＡ在构铲关系研究中已有较好的应用，但在ＣＰＳＡ的计算方案中，原子对分子表面积的贡献为溶剂可及表面积，计算时考虑环境影响因素较多。在本文中，我们改进了原子表面积计算方法。并在此基础上计算出化合物的ＣＰＳＡ。在将改进的ＣＰＳＡ与有机醇类化合物的疏水性参数作相关分析时发现，改进的ＣＰＳＡ可有效的代替原有ＣＰＳＡ，且计算方法简洁。计算易行有效，结果令人满意。
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| 关 键 词： | 醇 构效关系 有机化合物 CPSA 疏水性参数 QSPR |
| 修稿时间： | 1999-06-08 |
A Study On QSPR Between Charged Partial Surface Area and logP of Organic Compounds |
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| LIU Wen\|Jie\ GUO Ming\ XU Zun\ WANG Yong\|Mei.A Study On QSPR Between Charged Partial Surface Area and logP of Organic Compounds[J].Computers and Applied Chemistry,1999,16(5):389-390. |
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| Authors: | LIU Wen\|Jie\ GUO Ming\ XU Zun\ WANG Yong\|Mei |
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| Abstract: | Charged Partial Surface Area (CPSA) is well used in QSAR/QSPR research. But in the calculation about the contribution in surface area of atom to molecular solvent accessible area is very complex because of considering many factors of environment.In present paper,we improved the algorithm of CPSA.We have calculated the CPSA of compounds on this basis.And the satisfactory result of correlation analyze between logP and improved CPSA of alcohol demonstrates that our algorithm is simple and effective. |
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| Keywords: | CPSA logP Alcohol Quantitative Structure\|Property Relationship |
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