Structure-property modelling of complex formation of strontium with organic ligands in water

New Approach for Accurate QSPR Modeling of Metal Complexation: Application to Stability Constants of Complexes of Lanthanide Ions Ln3+, Ag+, Zn2+, Cd2+ and Hg2+ with Organic Ligands in Water

“…[53] The data manager EdiSDF [35,46,54] was used to prepare data sets containing finally from 52 (Hg …”

“…One consensus model combines predictions issued from a multitude of individual models originated from different types of the SMF descriptors and variable selection algorithms. [23,28,35,73,74] Thus for every compound from the test set, the target property is computed as an arithmetic mean of values obtained by individual models excluding those leading to outlying values according to Tompson's rule. [75] If a test compound is identified as being outside an applicability domain (AD) of individual model, the prediction by given model for a given compound is not included in CM.…”

“…[15][16][17][18][19][20][21] This opens an opportunity to develop quantitative structure -property relationships (QSPR) linking the stability constants with the structure of ligands which, in turn, can be used for computeraided design of new metal binders. [22,23] To date, QSPR modeling of stability constants of the metal -ligand complexation was performed for alkali, [24][25][26][27][28][29][30][31][32] alkaline-earth, [32][33][34][35][36][37][38] rare-earth [39][40][41][42] and transition metal [23,34,36,37,40,[43][44][45] ions. In many cases the practical application of the reported QSPR is complicated due to the lack of complete information about descriptors' calculations and details of machine-learning method implementation.…”

“…In many cases the practical application of the reported QSPR is complicated due to the lack of complete information about descriptors' calculations and details of machine-learning method implementation. In order to overcome this problem, we have developed the COMET (COmplexation of METals) software [39] which implements previously elaborated QSPR models of stability constants (logK) of the 1:1 (M:L) complexes of diverse organic ligands with alkaline-earth (Sr 2+ , [33,35] , and UO 2 2+ [43] ) in water at 298 K and an ionic strength 0.1 M. All these models are based on substructural molecular fragments (SMF) [23,30,33] representing a subtype of the ISIDA descriptors. [46] SMF are subgraphs of molecular graph [30,47] whereas fragment occurrences are descriptor values.…”

The complexation of metal ions with various organic ligands in water: prediction of stability constants by QSPR ensemble modelling

“…2D structures of the ligands, names of metal ions and corresponding log K values resulted from searching in SC DB were converted into the structure data files (SDF) which served as the initial data for the ISIDA/QSPR program [50]. Chemical editor EdChemS [51] and the SDF manager EdiSDF [19,[52][53][54] were used to prepare the data sets.…”