Selected publications

2007

A. Varnek, D. Fourches, N. Sieffert, V.P. Solov'ev, C. Hill and M. Lecomte
QSPR modelling of the AmIII/EuIII separation factor: how far can we predict ?
J. Solv. Extr. Ion. Exch., 2007, 0000.

A. R. Katritzky, M. Kuanar, S. Slavov, D.A. Dobchev, D. C. Fara, M. Karelson, W. E. Acree, Jr., V. P. Solov’ev, A. Varnek
Correlation of Blood: Brain Barrier Permeation Using Structural Descriptors.
Bioorganic & Medicinal Chem., 2006, 14, 4888-4917.

A. R. Katritzky, D.A. Dobchev, D. C. Fara, E. Hür, K. Tämm, L. Kurunczi, M. Karelson, V. P. Solov’ev, A. Varnek
Skin Permeation Rate as a Function of Chemical Structure.
J. Med. Chem, 2006, 49, 3305-3314.

Igor V. Tetko, Vitaly P. Solov’ev, Alexey V. Antonov, Xiaojun Yao, Jean Pierre Doucet, Botao Fan, Frank Hoonakker, Denis Fourches, Pierre Jost, Nicolas Lachiche and Alexandre Varnek
Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores
J. Chem. Inf. Model, 2006, 46(2), 808-819.

V. P. Solov'ev, N.V. Kireeva, A.Yu. Tsivadze, A. A. Varnek
Structure – property modelling of complexation of strontium cation by organic ligands
J. Struct. Chem., 2006, 47, 311-325.

2005

A. Varnek, V. P. Solov'ev
“In silico” design of potential anti-HIV actives using fragment descriptors
Combinatorial Chemistry & High Throughput Screening, 2005, 8, 403-416.

V. Torgov, G. Kostin, T. Korda, E. Stoyanov, V. Kalchenko, A. Drapailo, O. Kasyan, G. Wipff, A. Varnek
Upper rim thioether derivatives of calix[4,6]arenes: synthesis and extraction of fission Pd(II) and Ag(I)
J. Solv. Extr. Ion Exch., 2005, 23, N°6, 781-801.

A. R. Katritzky, M. Kuanar, D. C. Fara, M. Karelson, W. E. Acree, Jr., V. P. Solov’ev, A. Varnek
QSAR Modeling of Blood:Air and Tissue:Air Partition Coefficients Using Theoretical Descriptors
Bio-organic Medicinal Chemistry, 2005, 13 (23), 6450-6463.

2004

A. Varnek, D. Fourches, V. P. Solov’ev
In silico design of new compounds using fragment descriptors.
In QSAR and Molecular Modelling in Rational Drug Design of Bioactive Molecules, E. Aki-Sener and I. Yalcin, Eds., CADD&D, Ankara, Turkey, 2004, 342-345

V. P. Solov'ev, A. Varnek
Structure – property modeling of metal binders using molecular fragments.
Russian Chem. Bulletin, 2004, 56, No. 7, 1380-1391

A.Varnek, D.Fourches, V.Solov'ev, D.Fara, A.Turanov, A.Katritzky
"In Silico" design of new uranyl extractants based on phosphoryl-containing podands: QSPR studies, generation and screening of virtual combinatorial library and experimental tests
J. Chem. Inf. Comp. Sci., 2004, 44, p. 1365-1382

O. Klimchuk, L. Atamas, S. Miroshnichenko, V. Kalchenko, I. Smirnov, V. Babain, A. Varnek, G. Wipff
New wide rim phosphomethylated calix[4]arenes in extraction of actinides and lanthanides
J. Inclusion Phenom. Macrocyclic Chem., 49, p. 47-56

Alan R. Katritzky, Dan C. Fara, Hongfang Yang, Mati Karelson, Takahiro Suzuki, Vitaly P. Solov'e, Alexandre Varnek
QSPR Modeling of b - Cyclodextrin Complexation Free Energies
J. Chem. Inf. Comp. Sci., 2004, 44, p. 529-541

2003

D. Fourches, V. Solov'ev, A. Varnek,
“In silico” design of new potential metal binders, Congrès “Chimiomètrie 2003, 3 4 décembre 2003, Paris, France, Abstracts, p. 129 – 132, Groupe Français de Chimiomètrie, 2003.

V. P. Solov'ev, A. Varnek
Anti-HIV Activity of HEPT, TIBO and Cyclic Urea Derivatives: Structure-Property Studies, Focused Combinatorial Library Generation and Hits Selection Using Substructural Molecular Fragments Method
J. Chem. Inf. Comp. Sci., 2003, 43 , 1703 – 1719

2002

L.Atamas, O. Klimchuk, V.Rudzevich, V.Kalchenko, V. Pirozhenko, I. Smirnov, V. Babain, T. Efremova, A.Varnek, G.Wipff, F. Arnaud-Neu, M. Roch, M. Saadioui, V. Böhmer,
New organophosphorus calix[4]arene ionophores for trivalent lanthanide and actinide cations.
J. Supramol. Chem., 2002, 2, 421-427.

Yu.Rudzevich, A. Drapaylo, V.Rudzevich, V. Miroshnichenko, V.Kalchenko, I. Smirnov, V. Babain, A.Varnek, G.Wipff,
Synthesis and extraction properties of hexaphosphorilated calix[6]arenes.
Russian J. General Chemistry , 2002, 72 , 1840-1846.

A. Varnek, B. Dietrich, G. Wipff, J.-M. Lehn, E. V. Boldyreva,
Initiation à la Chimie Supramoléculaire assistée par Ordinateur.
Technique de l'Ingénieur, 2002, AF 6 048-1 - AF 6 048-8

A. Varnek , G. Wipff, V. P. Solov'ev
Towards "in silico" design of new potential extractants using chemical informatics methods. International Solvent Extraction Conference, Cape Town, South Africa, Mar. 17-21, 2002, 481-486. South African Institute of Mining and Metallurgy, Marshalltown, S. Africa

A. Varnek , G. Wipff, V. P. Solov'ev
Assessment of the macrocyclic effect for the complexation of crown-ethers with alkali cations using Substructural Molecular Fragments.
J. Chem. Inf. Comp. Sci., 2002, 42 , 812-829 .

A. Varnek , G. Wipff, A. Famulari, M. Raimondi, T. Vorobieva, E. Stoyanov
Complexes of the H 5 O 2 + and H 3 O + cations with polyethers in water saturated dichloroethane solutions. A combined IR spectroscopic and quantum mechanics study.
J. Chem. Soc., Perkin Trans. 2, 2002, 887-893.

V. Torgov, S. Erenburg, N. Bausk, E. Stoyanov, V. Kalchenko, A. Varnek , G. Wipff
The structure of new heterometallic Ru / M (M = Cu, Ni, Co, Zn) complexes investigated by combined spectroscopic and modelling studies.
J. Mol. Struct., 2002, 611 , 131-138.

2001

A. Varnek , G. Wipff, V. P. Solov'ev
Towards an information system on solvent extraction
J. Solvent Extract. Ion. Exch., 2001, 19 (5), 791 - 837.

2000

E. Stoyanov, I. Smirnov, A. Varnek and G. Wipff
Microscopic Insights into Synergistic Effects: Sr(II) Extraction by a Mixture of Chlorinated Cobalt Dicarbollide and Polyethers.
In: EURADWASTE 1999 "Radioactive Waste Management. Strategies and Issues ", p. 519-522, 2000, Luxembourg. European Communities.

A.V. Solovyov, L.I. Atamas, O.V. Klimchuk, V.L. Rudzevich and V.I. Kalchenko, A. Varnek and G. Wipff.
Ionophores Based on of Calix[4]arenes Phosphorylated at the Upper Rim.
In: EURADWASTE 1999 "Radioactive Waste Management. Strategies and Issues ", p. 523-526, 2000, Luxembourg. European Communities.

S. Meyer, R. Louis, B. Metz, Y. Agnus, A. Varnek , M. Gross
Unprecedented Role of Water in Self-Assembly of Potential Molecular Tweezers
New J. Chem., 2000, 24 , 371-376.

V. P. Solov'ev, A. Varnek , G. Wipff
Modelling of Ion Complexation and Extraction of Organic Molecules Using Substructural Molecular Fragments. Chem. Inf. Comp. Sci., 2000, 40 , 847-858.