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A new method is presented for the calculation of octanol/water partition coefficients. On the basis of summation of atomic contributions, our algorithm, namely; XLOGP, also incorporate correction factors into the calculation. Multivariate regression analysis was performed on a training database of 1831 organic compounds with diverse structures to give the final model. The correlation coefficients for the whole set fitting is 0.968 and the standard deviation is 0.37. The result shows that our model is accurate enough for logP estimation in QSAR studies. Compared to other similar approaches, our method gives better results and is more convenient to use. 相似文献
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Based on amino acid addition model, a set of hydrophobicity contributions of amino acids was obtained from the multivariate linear regression analysis of peptides' octanol/water partition coefficients. Multivariate regression was performed on a training set of 219 peptides including dipeptides to pentapeptides which we compose 21 natural amino acids. The correlation coefficients for the whole set fitting are 0. 978 and 0- 974, for log P and log D respectively. In addition, a new test method -evolution test-for regression analysis was discussed. The result of evolution test for amino acid addition model shows the advantage of this new test method. 相似文献
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我们发展了一种名为KIAb(Keyword-based Identification of Antibodies)的方法用于自动识别Protein Data Bank(PDB)中的抗体结构。该方法通过读取PDB格式的文件,查找与抗体相关的特定关键词并做出判断。我们使用该方法从PDB中识别出780个结构文件,经人工检查其中767个为抗体,成功率高达98.3%。结果基本包括了抗体结构数据库Summary of Antibody Crystal Structures(SACS)中收录的所有条目,而且还包括该数据库没有收录的34个抗体结构。因此该方法对PDB数据库中抗体的识别更为完备而且具有很低的假阳性率。 相似文献
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化合物的空间取向对CoMFA结果的影响 总被引:1,自引:2,他引:1
Our work shows that different compound orientations have different results in Comparative Molecular Field Analysis(CoMFA).For three analyzed compound series, the squared correlation coefficients of cross-validation(q2)could vary as largely as 0.30~0.40 among all possible orientations. The reason for this comes from the routine adopted by CoMFA which uses discrete, regularly arrayed grids to represent the molecular field. Therefore, different orientations may map their molecular fields differently onto the grid and accordingly give different results from partial least square (PLS)analyses. We have developed a method all-orientation searching, to seek for the orientation with the best CoMFA result. And ,we suggest that all-orientation searching should be incorporated into the standard CoMFA procedure. 相似文献
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在药物设计中,化合物的流水性是值得考虑的一种重要的性质.目前常使用化合物在正辛醇和水两相间的分配系数的对数值(logP)来度量其流水性.仅从化合物的结构出发来预测其脂水分配系数具有重要的意义,已有多种计算方法见诸报导’‘,“.对于普通的有机化合物,它们能给出较好的结果.多肽是一类具有重要生物功能的化合物.在药物设计中,多肽也是常用的物系.目前预测一般有机化合物脂水分配系数的方法对于多肽尚不能给出满意的结果.鉴于多肽类化合物特殊的重要性,专门发展一种方法来预测多肽的脂水分配系数也是十分必要的.在这方… 相似文献
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