MATLAB software and optimal complete subgraph algorithm were used to extract and reveal the microsatellite distribution features in the complete genomes of the tobacco vein clearing virus （NC-003 378.1） from the NCB...MATLAB software and optimal complete subgraph algorithm were used to extract and reveal the microsatellite distribution features in the complete genomes of the tobacco vein clearing virus （NC-003 378.1） from the NCBI database.The results showed that the repetitions number and their location of the N-base group has been extracted and displayed.The largest repetitions of N-base group in the complete genomes of the tobacco vein clearing virus was decreased as the exponential function with the increasing of N.The method used in this study could be applied to the extraction and revealing of the microsatellite distribution features in the complete genomes of other viruses,thereby provided a basis for the research of the structure and the law of function,inheritance and variation by the using of the microsatellite distribution features.展开更多
应用遗传算法相似性程序(GASP),以作用于I型人类免疫缺陷病毒(humanimmun-odeficiency virustype1,HIV-1)整合酶(IN)的二酮酸类(diketoacids,DKAs)抑制剂构建药效团模型.所选训练集分子均具有可靠的类药性特征及DKAs药效团特征.尝试将...应用遗传算法相似性程序(GASP),以作用于I型人类免疫缺陷病毒(humanimmun-odeficiency virustype1,HIV-1)整合酶(IN)的二酮酸类(diketoacids,DKAs)抑制剂构建药效团模型.所选训练集分子均具有可靠的类药性特征及DKAs药效团特征.尝试将抑制剂与药效团叠合后的构象和抑制剂与IN的对接构象进行叠合,得到药效团模型与分子对接构象中IN残基的相对位置,并基于抑制剂的药效团模型特征与周围IN氨基酸残基位置的匹配情况进行药效团特征的修改.所得最优药效团由1个疏水特征、3对氢键特征和1个氢键供体特征组成.该药效团的命中物质量(goodness of hit,GH)为0.56,产出率(Y)达63.6%,假阳性率(FP)为0.41%.该药效团具有较好的置信度,产出率较高而假阳性率较低,可用于数据库搜索发现新的具有DKAs药效团特征的活性化合物,也可为先导化合物的改造提供帮助.展开更多
基金Supported by the Eleventh Five-year Development Planning Project for Instructional Science in Hubei Province (2006B131)~~
文摘MATLAB software and optimal complete subgraph algorithm were used to extract and reveal the microsatellite distribution features in the complete genomes of the tobacco vein clearing virus （NC-003 378.1） from the NCBI database.The results showed that the repetitions number and their location of the N-base group has been extracted and displayed.The largest repetitions of N-base group in the complete genomes of the tobacco vein clearing virus was decreased as the exponential function with the increasing of N.The method used in this study could be applied to the extraction and revealing of the microsatellite distribution features in the complete genomes of other viruses,thereby provided a basis for the research of the structure and the law of function,inheritance and variation by the using of the microsatellite distribution features.
文摘应用遗传算法相似性程序(GASP),以作用于I型人类免疫缺陷病毒(humanimmun-odeficiency virustype1,HIV-1)整合酶(IN)的二酮酸类(diketoacids,DKAs)抑制剂构建药效团模型.所选训练集分子均具有可靠的类药性特征及DKAs药效团特征.尝试将抑制剂与药效团叠合后的构象和抑制剂与IN的对接构象进行叠合,得到药效团模型与分子对接构象中IN残基的相对位置,并基于抑制剂的药效团模型特征与周围IN氨基酸残基位置的匹配情况进行药效团特征的修改.所得最优药效团由1个疏水特征、3对氢键特征和1个氢键供体特征组成.该药效团的命中物质量(goodness of hit,GH)为0.56,产出率(Y)达63.6%,假阳性率(FP)为0.41%.该药效团具有较好的置信度,产出率较高而假阳性率较低,可用于数据库搜索发现新的具有DKAs药效团特征的活性化合物,也可为先导化合物的改造提供帮助.
