NDLI: QSPR ensemble modelling of alkaline-earth metal complexation

Content Provider	Springer Nature Link
Author	Solov’ev, V. P. Kireeva, N. Tsivadze, A. Yu. Varnek, A.
Copyright Year	2012
Abstract	QSPR ensemble modeling of the stability constant log K of the complexes of Mg$^{2+}$, Ca$^{2+}$, Sr$^{2+}$ and Ba$^{2+}$ with diverse 273 (Mg$^{2+}$), 284 (Ca$^{2+}$), 147 (Sr$^{2+}$) and 198 (Ba$^{2+}$) organic ligands in water for the M$^{2+}$ + L = (M$^{2+}$)L equilibrium at 298 K and an ionic strength 0.1 M has been performed. For each compound, predicted log K was calculated as an arithmetic average over the outputs of individual multiple linear regression models based on fragment descriptors. The root mean squared errors in fivefold cross-validation are 0.75 (Mg$^{2+}$), 0.77 (Ca$^{2+}$), 0.72 (Sr$^{2+}$) and 0.87 (Ba$^{2+}$). Additional external validation of the models has been performed on the complexes of 11 ligands recently reported in the literature. Several methodological developments related to (i) descriptors selection for an individual model and (ii) discarding redundant models have been proposed. Developed models have been integrated in the COmplexation of METals (COMET) predictor available as WEB application.
Starting Page	159
Ending Page	171
Page Count	13
File Format	PDF
ISSN	09230750
Journal	Journal of Inclusion Phenomena and Macrocyclic Chemistry
Volume Number	76
Issue Number	1-2
e-ISSN	15731111
Language	English
Publisher	Springer Netherlands
Publisher Date	2012-06-13
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	QSPR modeling and prediction of stability constants Design of metal binders Selectivity Complexes of Mg$^{2+}$, Ca$^{2+}$, Sr$^{2+}$ and Ba$^{2+}$ with organic ligands in water Organic Chemistry Food Science Crystallography
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics Food Science

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