Correlation analysis of the structures and stability constants of gadolinium(III) complexes.
To simplify the abstraction of descriptors, for the correlation analysis of the stability constants of gadolinium(III) complexes and their ligand structures, aiming at gadolinium(III) complexes, we only considered the ligands and ignored the common parts of the structures, i.e., the metal ions. Quantum-chemical descriptors and topological indices were calculated to describe the structures of the ligands. Multiple regression analysis and neural networks were applied to construct the models between the ligands and the stability constants of gadolinium(III) complexes and satisfactory results were obtained.
Qi
Yu-Hua
YH
Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China.
Zhang
Qing-You
QY
Xu
Lu
L
D003287:Contrast Media / Q000737:chemistry* / Q000378:metabolism*; D005682:Gadolinium / Q000737:chemistry* / Q000378:metabolism*; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D016571:Neural Networks, Computer; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis
D003287:Contrast Media; D008024:Ligands; D005682:Gadolinium