Proteochemometrics modeling of the interaction of amine G-protein coupled receptors with a diverse set of ligands
Proteochemometrics modeling of the interaction of amine G-protein coupled receptors with a diverse set of ligands
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DOI：
10.1124/mol.61.6.1465
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发表时间：
2002-06-01
影响因子：
3.6
通讯作者：
Wikberg, JES
中科院分区：
文献类型：
--
作者：
Lapinsh, M;Prusis, P;Wikberg, JES
我们已经评估了蛋白化学计量学方法在分析的相互作用的一个不同的集合或有机配体与亚型的5-羟色胺，多巴胺，组胺和肾上腺素能受体。如本文所用，蛋白化学计量学利用了一系列有机胺与野生型胺G蛋白偶联受体结合的亲和力数据，将其与源自受体的一级氨基酸序列的描述和交叉描述以及有机化合物的计算结构相关联。我们表明，经过适当的数据预处理后，可以创建具有良好外部预测能力的统计有效模型。模型的评价提供了重要的定量洞察模式的相互作用的胺G蛋白偶联受体与它们的配体。
We have evaluated the proteochemometrics approach in the analysis of the interactions of a diverse set or organic ligands with subtypes of serotonin, dopamine, histamine, and adrenergic receptors. As used herein, proteochemometrics exploits affinity data for series of organic amines binding to wild-type amine G protein-coupled receptors, correlating it to descriptions and cross-description derived from the primary amino acid sequences of the receptors and the computed structures of the organic compounds. We show that after appropriate data preprocessing, statistically valid models that have good external predictive ability can be created. Evaluation of the models gave important quantitative insight into the mode of interactions of the amine G protein-coupled receptors with their ligands.