QSPR Modeling of Complex Stability by Correlation Weighing of the Topological and Chemical Invariants of Molecular Graphs

Toropov, Andrey A.; Toropova, Alla P.; Nesterova, Alexandra I.; Nabiev, O.M.

doi:10.1023/b:ruco.0000040719.08826.15

Cited by 12 publications

(13 citation statements)

References 3 publications

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“…[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.…”

Section: Introductionmentioning

confidence: 99%

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

Соловьев¹,

Tsivadze²,

Varnek³

2012

MHC

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In this paper, we propose a new definition of models applicability domain (AD) based on the selection of sufficient portion of individual QSPR models to be accepted for property prediction. Efficiency of this approach has been demonstrated in ensemble modeling of the stability constants logK of the 1:1 complexes of 17 lanthanide and transition metal ions (M) with various organic ligands (L) ) metal ions with sets of diverse organic molecules in aqueous solution at 298 K and an ionic strength 0.1 M. The models have been validated by external 5-fold crossvalidation procedure. The root mean squared error (RMSE) of predictions is similar to systematic errors in experimental data. This is twice smaller compared to earlier reported models for which "quorum control" AD has not been applied. Methods Data SetsThe experimental stability constant (logK) ) metal ions with diverse organic ligands in water were selected from the IUPAC Stability Constants Database (SC DB) (version 5.33, Academic Software) [15] at standard temperature 298 K and an ionic strength I = 0.1 M. Some logK values (around 15 %) were corrected to specified temperature and an ionic strength using the procedures included in SC DB.2D structures of ligands, names of metal ions and corresponding logK values resulted from searching in SC DB were converted into Structure -Data Files (SDF) served as an input in the MLR module of the ISIDA (In Silico Design and Data Analysis) /QSPR program.[53] The data manager EdiSDF [35,46,54] was used to prepare data sets containing finally from 52 (Hg

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Section: Introductionmentioning

confidence: 99%

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

Соловьев¹,

Tsivadze²,

Varnek³

2012

MHC

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“…More wide variety of the ligands presents the studies of the 1:1 complexation of Ca 2? [18][19][20], Mg 2? , Mn 2?…”

Section: Introductionmentioning

confidence: 99%

“…In order to avoid any uncertainties related to a selection of a particular test set, a more severe n-fold cross-validation technique is recommended [8] and used [9,25]. For restricted classes of the ligands, standard deviation and root mean squared error in the stability constant log K values for validated data sets are similar to experimental errors and vary from 0.2 to 0.3 [11][12][13][14] to 0.6-0.7 [13,14,19]. For diverse organic ligands, they vary from 0.7 to 1.40 [10,20,24,25] to 2.3-2.4 [9,25].…”

Section: Introductionmentioning

confidence: 99%

“…, Pb 2? [20], lanthanide cations [23] with amino acids, adenosine and its phosphate derivatives, heterocyclic and aromatic rings [19,21,22], aminocarboxylates and aza-crown ethers [23] and the ligands containing carboxylate, phenol, amine, ether, and alcohol functional groups [20] in water. Predictive QSPR models have been developed for the stability constants of the 1:1 [9,24,25] and 1:2 [25] complexes of Sr 2?…”

Section: Introductionmentioning

confidence: 99%

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Stability constants of complexes of Zn2+, Cd2+, and Hg2+ with organic ligands: QSPR consensus modeling and design of new metal binders

Соловьев

Sukhno

Buz’ko

et al. 2011

J Incl Phenom Macrocycl Chem

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“…The IUPAC Committee on Equilibrium Data regularly analyzes the reliability of the values of equilibrium constants, but the numer ous recommended values [34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50] cover only a negli gible fraction of the known data. Lately, the impor tance of reliable values of equilibrium constants has kept increasing due to the fact that they are required in modern methods of chemical informatics that predict the stability of complexes of diverse ligands [51][52][53][54][55][56][57][58][59][60][61][62][63][64][65]. The quality of prediction using QSPR models relating the ligand structure to the stability of the complex largely depends on the errors in the values of stability complexes used for development of models [51][52][53][54][55][56][57]59].…”

Section: Introductionmentioning

confidence: 99%

Supramolecular complexes: Determination of stability constants on the basis of various experimental methods

Соловьев

Tsivadze

2015

Prot Met Phys Chem Surf

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Stability constants and formation enthalpies of supramolecular complexes of crown ethers and their cyclic and acyclic analogues are determined on the basis of experimental data obtained by different physicochemical methods in the terms of a general approach developed and implemented in the ChemEqui software package. The established regularities of variation of stability of complexes are discussed as dependent on the ligand structure, nature of the cation, solvent, and anion. The applicability of the suggested method of determining complexation selectivity is shown for multicomponent equilibria in solutions.

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QSPR Modeling of Complex Stability by Correlation Weighing of the Topological and Chemical Invariants of Molecular Graphs

Cited by 12 publications

References 3 publications

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

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

Stability constants of complexes of Zn2+, Cd2+, and Hg2+ with organic ligands: QSPR consensus modeling and design of new metal binders

Supramolecular complexes: Determination of stability constants on the basis of various experimental methods

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