QSPR ensemble modelling of alkaline-earth metal complexationстатья
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Аннотация:QSPR ensemble modeling of the stability con-
stant log K of the complexes of Mg2+, Ca2+, Sr2+ and Ba2+
with diverse 273 (Mg2+), 284 (Ca2+), 147 (Sr2+) and 198
(Ba2+)organic ligands in water for the M + L = ML
equilibrium at 298 K and an ionic strength 0.1 M has been
performed. For each compound, predicted log K was cal-
culated as an arithmetic average over the outputs of indi-
vidual multiple linear regression models based on fragment
descriptors. The root mean squared errors in fivefold cross-
validationare0.75(Mg2+),0.77(Ca2+),0.72(Sr2+)and0.87
(Ba2+). Additional external validation of the models has
been performed on the complexes of 11 ligands recently
reported in the literature. Several methodological develop-
ments related to (i) descriptors selection for an individual
model and (ii) discarding redundant models have been pro-
posed. Developed models have been integrated in the
COmplexation of METals (COMET) predictor available as
WEB application.