Alexandre Varnek

Frank Hoonakker, Nicolas Lachiche, Alexandre Varnek, Alain Wagner: A Representation to Apply Usual Data Mining Techniques to Chemical reactions - Illustration on the Rate Constant of S_N2 reactions in water. International Journal on Artificial Intelligence Tools 20(2): 253-270 (2011)

Dragos Horvath, Christian J. Koch, Gisbert Schneider, Gilles Marcou, Alexandre Varnek: Local neighborhood behavior in a combinatorial library context. Journal of Computer-Aided Molecular Design 25(3): 237-252 (2011)

Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Matthias Rupp, Wolfram Teetz, Stefan Brandmaier, Ahmed Abdelaziz, Volodymyr V. Prokopenko, Vsevolod Yu. Tanchuk, Roberto Todeschini, Alexandre Varnek, Gilles Marcou, Peter Ertl, Vladimir Potemkin, Maria Grishina, Johann Gasteiger, Christof H. Schwab, Igor I. Baskin, Vladimir A. Palyulin, Eugene V. Radchenko, William J. Welsh, Vladyslav V. Kholodovych, Dmitriy Chekmarev, Artem Cherkasov, João Aires-de-Sousa, Qing-You Zhang, Andreas Bender, Florian Nigsch, Luc Patiny, Antony J. Williams, Valery Tkachenko, Igor V. Tetko: Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. Journal of Computer-Aided Molecular Design 25(6): 533-554 (2011)

Frank Hoonakker, Nicolas Lachiche, Alexandre Varnek, Alain Wagner: A Representation to Apply Usual Data Mining Techniques to Chemical Reactions. IEA/AIE (2) 2010: 318-326

Igor V. Tetko, Vitaly P. Solov'ev, Alexey V. Antonov, Xiaojun Yao, Jean-Pierre Doucet, Bo Tao Fan, Frank Hoonakker, Denis Fourches, Piere Jost, Nicolas Lachiche, Alexandre Varnek: Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores. Journal of Chemical Information and Modeling 46(2): 808-819 (2006)

Alan R. Katritzky, Dan C. Fara, Hongfang Yang, Mati Karelson, Takahiro Suzuki, Vitaly P. Solov'ev, Alexandre Varnek: Quantitative Structure-Property Relationship Modeling of beta-Cyclodextrin Complexation Free Energies. Journal of Chemical Information and Modeling 44(2): 529-541 (2004)

Alexandre Varnek, Denis Fourches, Vitaly P. Solov'ev, Vladimir E. Baulin, Alexander N. Turanov, Vasili K. Karandashev, Dan C. Fara, Alan R. 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. Journal of Chemical Information and Modeling 44(4): 1365-1382 (2004)

Vitaly P. Solov'ev, Alexandre 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. Journal of Chemical Information and Computer Sciences 43(5): 1703-1719 (2003)

Alexandre Varnek, Georges Wipff, Vitaly P. Solov'ev, A. F. Solotnov: Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method. Journal of Chemical Information and Computer Sciences 42(4): 812-829 (2002)

Vitaly P. Solov'ev, Alexandre Varnek, Georges Wipff: Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments. Journal of Chemical Information and Computer Sciences 40(3): 847-858 (2000)

Alexandre Varnek, Severine Helissen, Georges Wipff, André Collet: van der Waals host-guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD-FEP studies in gas phase and chloroform solution. Journal of Computational Chemistry 19(8): 820-832 (1998)

Randy J. Zauhar, Alexandre Varnek: A fast and Space-Efficient boundary element method for computing electrostatic and hydration effects in large molecules. Journal of Computational Chemistry 17(7): 864-877 (1996)

Alexandre Varnek, Georges Wipff: Theoretical calculations of extraction selectivity: Alkali cation complexes of calix[4]-bis-crown6 in pure water, chloroform, and at a water/chloroform interface. Journal of Computational Chemistry 17(13): 1520-1531 (1996)

Alexandre Varnek, Georges Wipff, A. S. Glebov, D. Feil: An Application of the Miertus-Scrocco-Tomasi Solvation Model in Molecular Mechanics and Dynamics Simulations. Journal of Computational Chemistry 16(1): 1-19 (1995)