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

[1]  Levi A. Gheber,et al.  Cyclam-based "clickates": homogeneous and heterogeneous fluorescent sensors for Zn(II). , 2010, Inorganic chemistry.

[2]  A. Varnek,et al.  Quantitative Structure—Property Relationships in Solvent Extraction and Complexation of Metals , 2010 .

[3]  M. Botta,et al.  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 , 2009 .

[4]  David Esteban-Gómez,et al.  Zn(ii), Cd(ii) and Pb(ii) complexation with pyridinecarboxylate containing ligands. , 2008, Dalton transactions.

[5]  I. Tetko,et al.  ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors , 2008 .

[6]  A. Varnek,et al.  Computer-aided design of new metal binders , 2008 .

[7]  E. Garcı́a-España,et al.  Anion detection by fluorescent Zn(II) complexes of functionalized polyamine ligands. , 2008, Inorganic chemistry.

[8]  S. Cabaniss Quantitative structure-property relationships for predicting metal binding by organic ligands. , 2008, Environmental science & technology.

[9]  A. Sherry,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. , 2008, Inorganic chemistry.

[10]  Jahan B. Ghasemi,et al.  QSPR modeling of stability constants of diverse 15-crown-5 ethers complexes using best multiple linear regression , 2008 .

[11]  Alexandre Varnek,et al.  Stochastic versus Stepwise Strategies for Quantitative Structure-Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take? , 2007, J. Chem. Inf. Model..

[12]  Igor V. Tetko,et al.  Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points? , 2007, J. Chem. Inf. Model..

[13]  A. Yu. Tsivadze,et al.  Structure-property modelling of complex formation of strontium with organic ligands in water , 2006 .

[14]  Igor V. Tetko,et al.  Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores , 2006, J. Chem. Inf. Model..

[15]  M. Karelson,et al.  QSPR Modelling of Lanthanide‐Organic Complex Stability Constants , 2006 .

[16]  Alexandre Varnek,et al.  Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures , 2005, J. Comput. Aided Mol. Des..

[17]  Peter Filzmoser,et al.  Partial robust M-regression , 2005 .

[18]  A. J. Blake,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. , 2005, Dalton transactions.

[19]  A Varnek,et al.  "In silico" design of potential anti-HIV actives using fragment descriptors. , 2005, Combinatorial chemistry & high throughput screening.

[20]  M. Formica,et al.  Coordination behavior toward copper(II) and zinc(II) ions of three ligands joining 3-hydroxy-2-pyridinone and polyaza fragments. , 2005, Inorganic chemistry.

[21]  A. Toropova,et al.  QSPR Modeling of Complex Stability by Correlation Weighing of the Topological and Chemical Invariants of Molecular Graphs , 2004 .

[22]  C. Lodeiro,et al.  Synthesis and H+, Cu2+, and Zn2+ coordination behavior of a bis(fluorophoric) bibrachial lariat aza-crown. , 2004, Inorganic chemistry.

[23]  A. J. Blake,et al.  A new pyridine-based 12-membered macrocycle functionalised with different fluorescent subunits; coordination chemistry towards Cu(II), Zn(II), Cd(II), Hg(II), and Pb(II). , 2004, Dalton transactions.

[24]  Dan C. Fara,et al.  "In Silico" Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands: QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests , 2004, J. Chem. Inf. Model..

[25]  A. Varnek,et al.  Structure—property modeling of metal binders using molecular fragments , 2004 .

[26]  C. Lodeiro,et al.  Protonation and coordination properties towards Zn(II), Cd(II) and Hg(II) of a phenanthroline-containing macrocycle with an ethylamino pendant arm. , 2004, Dalton transactions.

[27]  Dan C. Fara,et al.  Quantitative Structure-Property Relationship Modeling of beta-Cyclodextrin Complexation Free Energies , 2004, J. Chem. Inf. Model..

[28]  L. Tei,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 derivativeElectronic supplementary information (ESI) available: synthetic details including analytical and spectroscopic data for the i , 2003 .

[29]  Carmay Lim,et al.  Principles governing Mg, Ca, and Zn binding and selectivity in proteins. , 2003, Chemical reviews.

[30]  R. Delgado,et al.  Critical evaluation of stability constants and thermodynamic functions of metal complexes of crown ethers (IUPAC Technical Report) , 2003 .

[31]  A. Toropova,et al.  QSPR Modeling of Complex Stability by Optimization of Correlation Weights of the Hydrogen Bond Index and the Local Graph Invariants , 2002 .

[32]  Qing-You Zhang,et al.  Correlation Analysis of the Structures and Stability Constants of Gadolinium(III) Complexes , 2002, J. Chem. Inf. Comput. Sci..

[33]  Alexandre Varnek,et al.  Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method , 2002, J. Chem. Inf. Comput. Sci..

[34]  A. Toropova,et al.  QSPR Modeling of Stability of Complexes of Adenosine Phosphate Derivatives with Metals Absent from the Complexes of the Teaching Access , 2001 .

[35]  Alexandre Varnek,et al.  Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments , 2000, J. Chem. Inf. Comput. Sci..

[36]  Bobby G. Sumpter,et al.  Prediction of Complexation Properties of Crown Ethers Using Computational Neural Networks , 1997 .

[37]  Zhong-Guo Shi,et al.  A computer simulation — Statistical procedure for predicting complexation equilibrium constants , 1994 .

[38]  Dieter Jungnickel,et al.  Graphs, Networks, and Algorithms , 1980 .

[39]  Gene H. Golub,et al.  Singular value decomposition and least squares solutions , 1970, Milestones in Matrix Computation.

[40]  N. Raos,et al.  Prediction of stability of copper(II) and nickel(II) complexes with fructose-amino acids from the molecular graph models developed on amino acid chelates , 2007 .

[41]  Leslie D. Pettit,et al.  The IUPAC stability constants database , 2006 .

[42]  Paul Heinz Müller,et al.  Tafeln der mathematischen Statistik , 1973 .