Ligand binding to domain-3 of human serum albumin: a chemometric analysis
Ligand binding to domain-3 of human serum albumin: a chemometric analysis
复制标题
DOI：
10.1023/a:1025305520585
复制
发表时间：
2003-02-01
影响因子：
3.5
通讯作者：
Martin, YC
中科院分区：
文献类型：
--
作者：
Hajduk, PJ;Mendoza, R;Martin, YC
详细的化学计量学分析的配体结合域-3A的人血清白蛋白的描述。使用一组889个化学上不同的化合物的NMR和荧光数据，开发基于74个化学片段的基团贡献模型，该模型与实验数据（R-2=0.94，Q（2）=0.90）非常一致。该分析中使用的结构描述符包括用于定量估计特定基团对白蛋白结合的影响的方便查找表。这些信息对于优化用于药物开发的特定系列化合物可能是有价值的。
A detailed chemometric analysis of ligand binding to domain-3A of human serum albumin is described. NMR and fluorescence data on a set of 889 chemically diverse compounds were used to develop a group contribution model based on 74 chemical fragments that is in good agreement with the experimental data (R-2=0.94, Q(2)=0.90). The structural descriptors used in this analysis comprise a convenient look-up table for quantitatively estimating the effect that a particular group will have on albumin binding. This information can be valuable for optimizing a particular series of compounds for drug development.