Kanani, N. Electroplating: Basic Principles, Processes and Practice 1st edition (Elsevier, 2004).
Singh, J., Srivastava, A. N., Singh, N. & Singh, A. Stability Constants of Metal Complexes in Solution. in Stability and Applications of Coordination Compounds (ed. Srivastava, A. N.) (IntechOpen, 2019).
Treybal, R. E. Mass transfer Operations (Springer, 1980).
Bruijnincx, P. C. A. & Sadler, P. J. New trends for metal complexes with anticancer activity. Curr. Opin. Chem. Biol. 12, 197206 (2008).
CAS PubMed PubMed Central Article Google Scholar
Dimmock, P. W., Warwick, P. & Robbins, R. A. Approaches to predicting stability constants. Analyst 120, 21592170 (1995).
ADS CAS Article Google Scholar
Janet, J. P. & Kulik, H. J. Predicting electronic structure properties of transition metal complexes with neural networks. Chem. Sci. 8, 51375152 (2017).
CAS PubMed PubMed Central Article Google Scholar
Meyer, B., Sawatlon, B., Heinen, S., Anatole von Lilienfeld, O. & Corminboeuf, C. Machine learning meets volcano plots: computational discovery of cross-coupling catalysts. Chem. Sci. 9, 70697077 (2018).
CAS PubMed PubMed Central Article Google Scholar
Chaube, S., Goverapet Srinivasan, S. & Rai, B. Applied machine learning for predicting the lanthanide-ligand binding affinities. Sci. Rep. 10, 14322 (2020).
ADS CAS PubMed PubMed Central Article Google Scholar
Solovev, V., Kireeva, N., Ovchinnikova, S. & Tsivadze, A. The complexation of metal ions with various organic ligands in water prediction of stability constants by QSPR ensemble modelling. J. Incl. Phenom. Macrocycl. Chem. 83, 89101 (2015).
Article CAS Google Scholar
Tetko, I. V., Solovev, V. P. & Antonov, A. V. Benchmarking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores. J. Chem. Inf. Model. 46, 808819 (2006).
CAS PubMed Article Google Scholar
Solovev, V., Marcou, G., Tsivadze, A. & Varnek, A. Complexation of Mn2+, Fe2+, Y3+, La3+, Pb2+, and UO22+ with organic ligands: QSPR ensemble modeling of stability constants. Ind. Eng. Chem. Res. 51, 1348213489 (2012).
Article CAS Google Scholar
Solovev, V. P., Tsivadze, A. Y. & Varnek, A. A. 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. Macroheterocycles 5, 404410 (2012).
Article CAS Google Scholar
Solvev, V. P., Kireeva, N., Tsivadze, Y. & Varnek, A. QSPR ensemble modelling of alkaline-earth metal complexation. J. Incl. Phenom. Macrocycl. Chem. 76, 159171 (2013).
Article CAS Google Scholar
Solvev, V. et al. Stability constants of complexes of Zn2+, Cd2+, and Hg2+ with organic ligands: QSPR consensus modeling and design of new metal binders. J. Incl. Phenom. Macrocycl. Chem. 72, 309321 (2012).
Article CAS Google Scholar
Baskin, I. I., Solovev, V. P., Bagaturyants, A. A. & Varnek, A. Predictive cartography of metal binders using generative topographic mapping. J. Comput. Aided. Mol. Des. 31, 701714 (2017).
ADS CAS PubMed Article Google Scholar
Quang, N. M., Nhung, N. T. A. & Tat, P. V. An insight QSPR-based prediction model for stability constants of metal-thiosemicarbazone complexes using MLR and ANN methods. Vietnam J. Chem. 57, 500506 (2019).
Article CAS Google Scholar
Shiri, F., Salahinejad, M., Momeni-Mooguei, N. & Sanchooli, M. Predicting stability constants of transition metals; Y3+, La3+, and UO22+ with organic ligands using the 3D-QSPR methodology. J. Recept. Signal Transduct. Res. 41, 5966 (2021).
CAS PubMed Article Google Scholar
Solovev, V., Varnek, A. & Tsivadze, A. QSPR ensemble modelling of the 1:1 and 1:2 complexation of Co2+, Ni2+, and Cu2+ with organic ligands: relationships between stability constants. J. Comput. Aided. Mol. Des. 28, 549564 (2014).
ADS PubMed Article CAS Google Scholar
Deringer, V. L. et al. Gaussian process regression for materials and molecules. Chem. Rev. 121, 1007310141 (2021).
CAS PubMed PubMed Central Article Google Scholar
Motoyama, Y. et al. Bayesian optimization package: PHYSBO. Comput. Phys. Commun. 278, 108405 (2022).
MathSciNet CAS Article Google Scholar
Zhang, H. Inconsistent estimation and asymptotically equal interpolations in model-based geostatistics. J. Am. Stat. Assoc. 99, 250261 (2004).
MathSciNet MATH Article Google Scholar
Piironen, J. & Vehtari, A. Projection predictive model selection for Gaussian processes. 2016 IEEE 26th International Workshop on Machine Learning for Signal Processing (MLSP), 2016, 16 (2016).
Paananen, T., Piironen, J., Andersen, M. R. & Vehtari, A. Variable selection for Gaussian processes via sensitivity analysis of the posterior predictive distribution. Proc. 22nd Int Conf. Artig. Intell. Statist. 89, 17431752 (2019).
Google Scholar
Gasteiger, J. & Marsili, M. Iterative partial equalization of orbital electronegativity-A rapid access to atomic charges. Tetrahedron 36, 32193228 (1980).
CAS Article Google Scholar
Hall, L. H. & Kier, L. B. Electrotopological state indices for atom types: A novel combination of electronic, topological, and valence state information. J. Chem. Inf. Comput. Sci. 35, 10391045 (1995).
CAS Article Google Scholar
Smith, R. M. & Martell, A. E. NIST Critically Selected Stability Constants of Metal Complexes Database (NIST Standard Reference Database 46). version 8.0, (National Institute of Science and Technology, Gaithersburg, MD, 2004). https://www.nist.gov/srd/nist46. Accessed 1 March 2022.
Fernandez-Botello, A., Griesser, R., Hol, A., Moreno, V. & Sigel, H. Acidbase and metal-ion-binding properties of 9-[2-(2-Phosphonoethoxy)ethyl]adenine (PEEA), a relative of the antiviral nucleotide analogue 9-[2-(Phosphonomethoxy)ethyl]adenine (PMEA). An exercise on the quantification of isomeric complex equilibria in solution. Inorg. Chem. 44, 51045117 (2005).
CAS PubMed Article Google Scholar
Kapinos, L. E., Hol, A., Gnter, J. & Sigel, H. Metal ion-binding properties of 1-Methyl-4-aminobenzimidazole (=9-Methyl-1,3-dideazaadenine) and 1,4-Dimethylbenzimidazole (=6,9-Dimethyl-1,3-dideazapurine). Quantification of the steric effect of the 6-Amino group on metal ion binding at the N7 site of the adenine residue. Inorg. Chem. 40, 25002508 (2001).
CAS PubMed Article Google Scholar
Melton, D. L., VanDerveer, D. G. & Hancock, R. D. Complexes of greatly enhanced thermodynamic stability and metal ion size-based selectivity, formed by the highly preorganized non-macrocyclic ligand 1,10-Phenanthroline-2,9-dicarboxylic Acid. A thermodynamic and crystallographic study. Inorg. Chem. 45, 93069314 (2006).
CAS PubMed Article Google Scholar
Sigel, H., Da Costa, C. P., Song, B., Carloni, P. & Greg, F. Stability and structure of metal ion complexes formed in solution with acetyl phosphate and acetonylphosphonate: Quantification of isomeric equilibria. J. Am. Chem. Soc. 121, 62486257 (1999).
CAS Article Google Scholar
Klmn, F. K. et al. Synthesis, Potentiometric, Kinetic, and NMR Studies of 1,4,7,10-Tetraazacyclododecane-1,7-bis(acetic acid)-4,10-bis(methylenephosphonic acid) (DO2A2P) and its Complexes with Ca(II), Cu(II), Zn(II) and Lanthanide(III) Ions. Inorg. Chem. 47, 38513862 (2008).
PubMed Article CAS Google Scholar
Nonat, A., Gateau, C., Fries, P. H. & Mazzanti, M. Lanthanide complexes of a picolinate ligand derived from 1,4,7-Triazacyclononane with potential application in magnetic resonance imaging and time-resolved luminescence imaging. Chem. Eur. J. 12, 71337150 (2006).
CAS PubMed Article Google Scholar
Kotek, J. et al. Study of thermodynamic and kinetic stability of transition metal and lanthanide complexes of DTPA analogues with a phosphorus acid pendant arm. Eur. J. Inorg. Chem. 2006, 19761986 (2006).
Article CAS Google Scholar
Rodrguez, L. et al. Anion detection by fluorescent Zn(II) complexes of functionalized polyamine ligands. Inorg. Chem. 47, 61736183 (2008).
PubMed Article CAS Google Scholar
Aragoni, M. C. et al. Coordination chemistry of N-aminopropyl pendant arm derivatives of mixed N/S-, and N/S/O-donor macrocycles, and construction of selective fluorimetric chemosensors for heavy metal ions. Dalton Trans. 2005, 29943004 (2005).
Article CAS Google Scholar
Caltagirone, C. et al. Redox chemosensors: coordination chemistry towards CuII, ZnII, CdII, HgII, and PbII of 1-aza-4,10-dithia-7-oxacyclododecane ([12]aneNS2O) and its N-ferrocenylmethyl derivative. Dalton Trans. 2003, 901909 (2003).
Article CAS Google Scholar
Bazzicalupi, C. et al. Protonation and coordination properties towards Zn(II), Cd(II) and Hg(II) of a phenanthroline-containing macrocycle with an ethylamino pendant arm. Dalton Trans. 2004, 591597 (2004).
Article CAS Google Scholar
Blake, A. J. et al. A new pyridine-based 12-membered macrocycle functionalised with different fluorescent subunits; coordination chemistry towards CuII, ZnII, CdII, HgII, and PbII. Dalton Trans. 2004, 27712779 (2004).
Article CAS Google Scholar
Baranyai, Z., Bombieri, G., Meneghetti, F., Tei, L. & Botta, M. A solution thermodynamic study of the Cu(II) and Zn(II) complexes of EBTA: X-ray crystal structure of the dimeric complex [Cu2(EBTA)(H2O)3]2. Inorg. Chim. Acta 362, 22592264 (2009).
CAS Article Google Scholar
Miguirditchian, M. et al. Thermodynamic Study of the Complexation of Trivalent Actinide and Lanthanide Cations by ADPTZ, a Tridentate N-Donor Ligand. Inorg. Chem. 44, 14041412 (2005).
CAS PubMed Article Google Scholar
Kobayashi, T. et al. Effect of the introduction of amide oxygen into 1,10-Phenanthroline on the extraction and complexation of trivalent lanthanide in acidic condition. Sep. Sci. Technol. 45, 24312436 (2010).
CAS Article Google Scholar
Miguirditchian, M. et al. Complexation of Lanthanide(III) and Actinide(III) cations with tridentate nitrogen-donor ligands: A luminescence and spectrophotometric study. Nucl. Sci. Eng. 153, 223232 (2006).
CAS Article Google Scholar
Ogden, M. D., Sinkov, S. I., Meier, G. P., Lumetta, G. J. & Nash, K. L. Complexation of N4-Tetradentate ligands with Nd(III) and Am(III). J. Solut. Chem. 41, 21382153 (2012).
CAS Article Google Scholar
Merrill, D. & Hancock, R. D. Metal ion selectivities of the highly preorganized tetradentate ligand 1,10-phenanthroline-2,9-dicarboxamide with lanthanide(III) ions and some actinide ions. Radiochim. Acta 99, 161166 (2011).
CAS Article Google Scholar
Reddy, K. H., Prasad, N. B. L. & Reddy, T. S. Analytical properties of 1-phenyl-1,2-propanedione-2-oxime thiosemicarbazone: simultaneous spectrophotometric determination of copper(II) and nickel(II) in edible oils and seeds. Talanta 59, 425433 (2003).
CAS PubMed Article Google Scholar
Veeranna, V., Rao, V. S., Laxmi, V. V. & Varalankshmi, T. R. Simultaneous second order derivative spectrophotometric determination of cadmium and cobalt using furfuraldehyde Thiosemicarbazone (FFTSC). Res. J. Phyarm. Tech. 6, 577584 (2013).
Google Scholar
Atalay, T. & zkan, E. Evaluation of thermodynamic parameters and stability constants of Cu(II), Ag(I) and Hg(II) complexes of 2-methylindole-3-carboxaldehyde thiosemicarbazone. Thermochim. Acta 244, 291295 (1994).
CAS Article Google Scholar
Sharma, S. R. K. & Sindhwani, S. K. Thermal studies on the chelation behavior of biologically active 2-hydroxy-1-naphthaldehyde thiosemicarbazone (HNATS) towards bivalent metal ions: A potentiometric study. Thermochim. Acta 202, 291299 (1992).
Article Google Scholar
Draho, B. et al. Mn2+ complexes with 12-membered pyridine based macrocycles bearing carboxylate or phosphonate pendant arm: Crystallographic, thermodynamic, kinetic, redox, and 1H/17O relaxation studies. Inorg. Chem. 50, 1278512801 (2011).
PubMed Article CAS Google Scholar
Draho, B., Kotek, J., Hermann, P., Luke, I. & Toth, . Mn2+ Complexes with pyridine-containing 15-membered macrocycles: thermodynamic, kinetic, crystallographic, and 1H/17O relaxation studies. Inorg. Chem. 49, 32243238 (2010).
PubMed Article CAS Google Scholar
Svobodov, I. et al. Thermodynamic, kinetic and solid-state study of divalent metal complexes of 1,4,8,11-tetraazacyclotetradecane (cyclam) bearing two trans (1,8-)methylphosphonic acid pendant arms. Dalton Trans. 2006, 51845197 (2006).
Article Google Scholar
Bazzicalupi, C. et al. Basicity and coordination properties of a new phenanthroline-based bis-macrocyclic receptor. Dalton Trans. 2006, 40004010 (2006).
Article CAS Google Scholar
Yamada, H., Hayashi, H. & Yasui, T. Utility of 1-Octanol/Octane mixed solvents for the solvent extraction of Aluminum(III), Gallium(III), and Indium(III) with 8-Quinolinol. Anal. Sci. 22, 371376 (2006).
Original post:
Machine learning-based analysis of overall stability constants of metalligand complexes | Scientific Reports - Nature.com