Three-dimensional quantitative structure--activity relationships for androgen receptor ligands.
Three-dimensional quantitative structure--activity relationships for androgen receptor ligands.
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雄激素受体配体的三维定量结构-活性关系。
DOI：
10.1006/taap.1996.0075
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发表时间：
1996
影响因子：
3.8
通讯作者：
W. Kelce
中科院分区：
文献类型：
--
作者：
C. Waller;Juma Bw;L. Gray;W. Kelce
比较分子场分析（CoMFA），一个三维定量结构-活性关系（3D-QSAR）的范例，被用来检查雄激素受体结合亲和力的一系列结构不同的天然，合成和环境化学品的利益。CoMFA/3D-QSAR模型成功地说明了雄激素受体的结构多样的配体的整体空间和静电性质是必要的，足以描述的结合亲和力。这种类型的模型的实际效用被证明使用母体化合物在训练集和已知以及推定的生物代谢物作为测试集分子。该模型能够准确预测测试集分子的结合亲和力，表明基于结构的3D-QSAR模型可用于补充危害识别过程。在毒理学框架内的3D-QSAR模型的应用是，目前，有限的生物数据的数量和质量的相关生物标志物的毒性。
Comparative molecular field analysis (CoMFA), a three-dimensional quantitative structure-activity relationship (3D-QSAR) paradigm, was used to examine androgen receptor-binding affinities of a series of structurally diverse natural, synthetic, and environmental chemicals of interest. The CoMFA/3D-QSAR model successfully illustrates that the overall steric and electrostatic properties of structurally diverse ligands for the androgen receptor are necessary and sufficient to describe the binding affinity. The practical utility of models of this type is demonstrated using parent compounds in the training set and known as well as putative biological metabolites as test set molecules. The ability of the model to accurately predict binding affinity of test set molecules suggests that structure-based 3D-QSAR models may be used to supplement the process of hazard identification. The application of 3D-QSAR models within a toxicological framework is, at present, limited by the quantity and quality of biological data for relevant biomarkers of toxicity.