Quantitative structure property relationships on formation constants of radiometals for radiopharmaceuticals applications

Salahinejad Maryam

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Quantitative structure property relationships on formation constants of radiometals for radiopharmaceuticals applications

机译：放射性药物应用中放射性金属形成常数的定量结构性质关系

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Three (3D) and two dimensional (2D) quantitative structure-property relationships (QSPR) were established to model of the complexation formation of bifunctional coupling agents with Cu-64(II) and Ga-67/68(III) radiometal ions. The best model for 3D-QSPR has been obtained with R (2) > 0.93 and Q (2) > 0.75. Some simple 2D-QSAR models, able to correlate and predict the formation constants are developed. The final models satisfied a set of rigorous validation criteria and performed well in the prediction of an external test set. The information obtained could be very useful to design the most efficient ligands and find new matching chelators to radiometals for radiopharmaceuticals applications.

机译：建立了三（3D）和二维（2D）定量结构-性质关系（QSPR），以建模双功能偶联剂与Cu-64（II）和Ga-67 / 68（III）放射性金属离子的络合形成。获得了3D-QSPR的最佳模型，其中R（2）> 0.93，Q（2）> 0.75。开发了一些简单的二维-QSAR模型，能够关联和预测地层常数。最终模型满足一组严格的验证标准，并且在外部测试集的预测中表现良好。获得的信息对于设计最有效的配体以及为放射性药物应用找到与放射性金属的新匹配螯合剂可能非常有用。

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《Journal of Radioanalytical and Nuclear Chemistry: An International Journal Dealing with All Aspects and Applications of Nuclear Chemistry》 |2015年第1期|共10页
作者
Salahinejad Maryam;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
QSPR; Radiometals; Bifunctional coupling agents; Formation constants;

机译：QSPR;放射性金属;双功能偶联剂;形成常数;

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Quantitative structure property relationships on formation constants of radiometals for radiopharmaceuticals applications

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