| 基于定量序效模型的计算机辅助虚拟疫苗库设计 |
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| 引用本文： | 周鹏,李志良,田菲菲,张梦军.基于定量序效模型的计算机辅助虚拟疫苗库设计[J].化学学报,2006,64(20):2065-2070. |
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| 作者姓名： | 周鹏 李志良 田菲菲 张梦军 |
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| 作者单位： | 重庆大学化学化工学院,重庆,400044;化学生物传感与计量学国家重点实验室,长沙,410082;重庆大学化学化工学院,重庆,400044;第三军医大学医学检验系,重庆,400040 |
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| 基金项目： | 化学生物传感与计量学国家重点实验室基金(No.05-12-1)，重庆大学创新基金(No.04-10-10)，第三军医大学青年教师自主创新基金(No.05-5-28)资助项目. |
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| 摘 要： | 给出了基于定量序效模型(QSAM)的计算机辅助虚拟疫苗库设计方案, 并以此为基础成功组建了一个合理规模的HLA-A*0201限制性CTL表位库, 其实现流程如下: (1)从天然氨基酸516种理化性质经主成分分析(PCA)得到一种新的氨基酸描述子: 氨基酸综合性质得分(SP-score); (2)基于SP-score结合遗传-偏最小二乘(GA-PLS)技术建立QSAM模型; (3)利用QSAM模型作为评价工具采用遗传算法(GA)优化CTL表位种群; (4)统计优秀种群中20种氨基酸分别在抗原肽序列不同位置出现频率f; (5)保留f＞F (F为平均出现概率, 对于任意氨基酸为1/20)的氨基酸作为该位置的有利残基类型参与虚拟组合库的构建.
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| 关 键 词： | 定量序效模型 虚拟疫苗库 HLA-A*0201分子 CTL表位 遗传算法 |
| 收稿时间： | 03 10 2006 12:00AM |
| 修稿时间： | 2006-03-102006-07-12 |
QSAM-based Computer-aided Virtual Vaccine Library Design |
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| ZHOU Peng,LI Zhi-Liang,TIAN Fei-Fei,ZHANG Meng-Jun.QSAM-based Computer-aided Virtual Vaccine Library Design[J].Acta Chimica Sinica,2006,64(20):2065-2070. |
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| Authors: | ZHOU Peng LI Zhi-Liang TIAN Fei-Fei ZHANG Meng-Jun |
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| Institution: | (1 College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044)(2 State Key Laboratory of Chemo/Biosensing and Chemometrics, Changsha 410082)(3 Department of Medical Analysis, Third Military Medical University, Chongqing 400040) |
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| Abstract: | Upon QSAM-based virtual vaccine library project, a reasonable human leukocyte antigen (HLA)-A*0201-restricted cytotoxic T lymphocyte (CTL) epitope library was designed. The process is as follows: (a) synthetical property score (SP-score) of amino acids is derived from 516 physicochemical prop- erties by principal component analysis (PCA); (b) based on the SP-score, genetic algorithm-partial least square regression (GA-PLS) is used to construct the quantitative sequence-activity model (QSAM); (c) em- ploying QSAM as evaluation tool, CTL epitopes are optimized by GA; (d) frequency (f) of each amino acid in different position of excellent antigen peptides is calculated; (e) the amino acid in condition of f>F (F is the random probability, of 1/20 for the natural amino acid) is reserved to be favorable residue type at this position and a structural element of the combinatorial library. |
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| Keywords: | quantitative sequence-activity model virtual vaccine library HLA-A*0201 CTL epitope ge- netic algorithm |
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