Alexandre Varnek

82 papers Journal 79Unranked 3

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Design of Highly Potent Antibiofilm, Antimicrobial Peptides Using Explainable Artificial Intelligence. J. Chem. Inf. Model. Karina Pikalyova, Tagir Akhmetshin, Alexey A. Orlov, Evan F. Haney, Noushin Akhoundsadegh, Jiaying You, Robert E. W. Hancock, Dragos Horvath, Gilles Marcou, Artem Cherkasov, Alexandre Varnek
2025	J	`jnl`	Higher education in chemoinformatics: achievements and challenges. J. Cheminformatics Alexandre Varnek, Gilles Marcou, Dragos Horvath
2025	J	`jnl`	SynPlanner: An End-to-End Tool for Synthesis Planning. J. Chem. Inf. Model. Tagir Akhmetshin, Dmitry V. Zankov, Philippe Gantzer, Dmitry Babadeev, Anna Pinigina, Timur I. Madzhidov, Alexandre Varnek
2024	—	`conf`	Combinatorial Library Neural Network (CoLiNN) for Combinatorial Library Visualization Without Compound Enumeration. ICANN (10) Regina Pikalyova, Tagir Akhmetshin, Dragos Horvath, Alexandre Varnek
2024	—	`conf`	De Novo Drug Design - Do We Really Want to Be "Original"? - A Real-world Case Study on Colchicine-Site Tubulin Binders. ICANN (10) Maxim Shevelev, Dragos Horvath, Gilles Marcou, Alexandre Varnek
2024	J	`jnl`	Implementation of a soft grading system for chemistry in a Moodle plugin: reaction handling. J. Cheminformatics Louis Plyer, Gilles Marcou, Céline Perves, Fanny Bonachéra, Alexandre Varnek
2023	J	`jnl`	Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case. J. Chem. Inf. Model. Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexandre Varnek
2023	J	`jnl`	GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design. J. Chem. Inf. Model. Giuseppe Lamanna, Pietro Delre, Gilles Marcou, Michele Saviano, Alexandre Varnek, Dragos Horvath, Giuseppe Felice Mangiatordi
2023	J	`jnl`	Meta-GTM: Visualization and Analysis of the Chemical Library Space. J. Chem. Inf. Model. Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexandre Varnek
2023	J	`jnl`	Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts. J. Chem. Inf. Model. Dmitry V. Zankov, Timur I. Madzhidov, Pavel G. Polishchuk, Pavel Sidorov, Alexandre Varnek
2023	J	`jnl`	School of cheminformatics in Latin America. J. Cheminformatics Karla Gonzalez-Ponce, Carolina Horta Andrade, Fiona M. I. Hunter, Johannes Kirchmair, Karina Martínez-Mayorga, José L. Medina-Franco, Matthias Rarey, Alexander Tropsha, Alexandre Varnek, Barbara Zdrazil
2022	J	`jnl`	A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry. J. Chem. Inf. Model. Yuliana Zabolotna, Dmitriy M. Volochnyuk, Sergey V. Ryabukhin, Dragos Horvath, Konstantin S. Gavrilenko, Gilles Marcou, Yurii S. Moroz, Oleksandr Oksiuta, Alexandre Varnek
2022	J	`jnl`	CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data. J. Chem. Inf. Model. Timur Gimadiev, Ramil I. Nugmanov, Aigul Khakimova, Adeliya Fatykhova, Timur I. Madzhidov, Pavel Sidorov, Alexandre Varnek
2022	J	`jnl`	Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for Drug Discovery. J. Chem. Inf. Model. Yuliana Zabolotna, Fanny Bonachéra, Dragos Horvath, Arkadii I. Lin, Gilles Marcou, Olga Klimchuk, Alexandre Varnek
2022	J	`jnl`	HIV-1 drug resistance profiling using amino acid sequence space cartography. Bioinform. Karina Pikalyova, Alexey Orlov, Arkadii I. Lin, Olga A. Tarasova, Gilles Marcou, Dragos Horvath, Vladimir Poroikov, Alexandre Varnek
2022	J	`jnl`	HyFactor: A Novel Open-Source, Graph-Based Architecture for Chemical Structure Generation. J. Chem. Inf. Model. Tagir Akhmetshin, Arkadii I. Lin, Daniyar Mazitov, Yuliana Zabolotna, Evgenii Ziaikin, Timur I. Madzhidov, Alexandre Varnek
2022	J	`jnl`	Implementation of a soft grading system for chemistry in a Moodle plugin. J. Cheminformatics Louis Plyer, Gilles Marcou, Céline Perves, Rachel Schurhammer, Alexandre Varnek
2022	J	`jnl`	Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder. J. Chem. Inf. Model. William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachéra, Arkadii I. Lin, Gilles Marcou, Igor I. Baskin, Timur I. Madzhidov, Alexandre Varnek
2022	J	`jnl`	SynthI: A New Open-Source Tool for Synthon-Based Library Design. J. Chem. Inf. Model. Yuliana Zabolotna, Dmitriy M. Volochnyuk, Sergey V. Ryabukhin, Kostiantyn Gavrylenko, Dragos Horvath, Olga Klimchuk, Oleksandr Oksiuta, Gilles Marcou, Alexandre Varnek
2021	J	`jnl`	Chemography: Searching for Hidden Treasures. J. Chem. Inf. Model. Yuliana Zabolotna, Arkadii I. Lin, Dragos Horvath, Gilles Marcou, Dmitriy M. Volochnyuk, Alexandre Varnek
2021	J	`jnl`	Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data. J. Chem. Inf. Model. Timur Gimadiev, Ramil I. Nugmanov, Dinar Batyrshin, Timur I. Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexandre Varnek
2021	J	`jnl`	QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach. J. Chem. Inf. Model. Dmitry V. Zankov, Mariia Matveieva, Aleksandra V. Nikonenko, Ramil I. Nugmanov, Igor I. Baskin, Alexandre Varnek, Pavel G. Polishchuk, Timur I. Madzhidov
2020	J	`jnl`	"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry. J. Chem. Inf. Model. Dragos Horvath, Gilles Marcou, Alexandre Varnek
2020	J	`jnl`	Diversifying chemical libraries with generative topographic mapping. J. Comput. Aided Mol. Des. Arkadii I. Lin, Bernd Beck, Dragos Horvath, Gilles Marcou, Alexandre Varnek
2020	J	`jnl`	Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control. J. Chem. Inf. Model. Dragos Horvath, Gilles Marcou, Alexandre Varnek
2019	J	`jnl`	CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing. J. Chem. Inf. Model. Ramil I. Nugmanov, Ravil N. Mukhametgaleev, Tagir Akhmetshin, Timur Gimadiev, Valentina A. Afonina, Timur I. Madzhidov, Alexandre Varnek
2019	J	`jnl`	Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules. J. Chem. Inf. Model. Dmitry V. Zankov, Timur I. Madzhidov, Asima I. Rakhimbekova, Timur Gimadiev, Ramil I. Nugmanov, Marina A. Kazymova, Igor I. Baskin, Alexandre Varnek
2019	J	`jnl`	CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy. J. Chem. Inf. Model. Laurent Hoffer, Magali Saez-Ayala, Dragos Horvath, Alexandre Varnek, Xavier Morelli, Philippe Roche
2019	J	`jnl`	De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping. J. Chem. Inf. Model. Boris Sattarov, Igor I. Baskin, Dragos Horvath, Gilles Marcou, Esben Jannik Bjerrum, Alexandre Varnek
2019	J	`jnl`	Multi-task generative topographic mapping in virtual screening. J. Comput. Aided Mol. Des. Arkadii I. Lin, Dragos Horvath, Gilles Marcou, Bernd Beck, Alexandre Varnek
2019	J	`jnl`	Virtual Screening with Generative Topographic Maps: How Many Maps Are Required? J. Chem. Inf. Model. Iuri Casciuc, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Jürgen Bajorath, Alexandre Varnek
2018	J	`jnl`	Assessment of tautomer distribution using the condensed reaction graph approach. J. Comput. Aided Mol. Des. Timur Gimadiev, Timur I. Madzhidov, Ramil I. Nugmanov, Igor I. Baskin, Igor S. Antipin, Alexandre Varnek
2018	J	`jnl`	Rescoring of docking poses under Occam's Razor: are there simpler solutions? J. Comput. Aided Mol. Des. Michael Zhenin, Malkeet Singh Bahia, Gilles Marcou, Alexandre Varnek, Hanoch Senderowitz, Dragos Horvath
2017	J	`jnl`	From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data sets. J. Comput. Aided Mol. Des. Shilva Kayastha, Ryo Kunimoto, Dragos Horvath, Alexandre Varnek, Jürgen Bajorath
2017	J	`jnl`	Predictive cartography of metal binders using generative topographic mapping. J. Comput. Aided Mol. Des. Igor I. Baskin, Vitaly P. Solov'ev, Alexander A. Bagatur'yants, Alexandre Varnek
2017	J	`jnl`	Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps. J. Chem. Inf. Model. Shilva Kayastha, Dragos Horvath, Erik Gilberg, Michael Gütschow, Jürgen Bajorath, Alexandre Varnek
2017	J	`jnl`	QSAR modeling and chemical space analysis of antimalarial compounds. J. Comput. Aided Mol. Des. Pavel Sidorov, Birgit Viira, Elisabeth Davioud-Charvet, Uko Maran, Gilles Marcou, Dragos Horvath, Alexandre Varnek
2017	J	`jnl`	Structure-reactivity modeling using mixture-based representation of chemical reactions. J. Comput. Aided Mol. Des. Pavel G. Polishchuk, Timur I. Madzhidov, Timur Gimadiev, Andrey Bodrov, Ramil I. Nugmanov, Alexandre Varnek
2016	J	`jnl`	Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis. J. Chem. Inf. Model. Arkadii I. Lin, Timur I. Madzhidov, Olga Klimchuk, Ramil I. Nugmanov, Igor S. Antipin, Alexandre Varnek
2016	J	`jnl`	Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set. J. Chem. Inf. Model. Kyrylo Klimenko, Gilles Marcou, Dragos Horvath, Alexandre Varnek
2016	J	`jnl`	Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks. J. Chem. Inf. Model. Gilles Marcou, Dragos Horvath, Alexandre Varnek
2016	J	`jnl`	Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression. J. Chem. Inf. Model. Dragos Horvath, Gilles Marcou, Alexandre Varnek, Shilva Kayastha, Antonio de la Vega de León, Jürgen Bajorath
2016	J	`jnl`	Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis. J. Chem. Inf. Model. Pavel G. Polishchuk, Oleg Tinkov, Tatiana Khristova, Liudmila Ognichenko, Anna Kosinskaya, Alexandre Varnek, Victor Kuzmin
2015	J	`jnl`	Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge. J. Chem. Inf. Model. Héléna A. Gaspar, Igor I. Baskin, Gilles Marcou, Dragos Horvath, Alexandre Varnek
2015	J	`jnl`	Continuous indicator fields: a novel universal type of molecular fields. J. Comput. Aided Mol. Des. Gleb V. Sitnikov, Nelly I. Zhokhova, Yury A. Ustynyuk, Alexandre Varnek, Igor I. Baskin
2015	J	`jnl`	Expert System for Predicting Reaction Conditions: The Michael Reaction Case. J. Chem. Inf. Model. Gilles Marcou, João Aires-de-Sousa, Diogo A. R. S. Latino, Aurélie de Luca, Dragos Horvath, V. Rietsch, Alexandre Varnek
2015	J	`jnl`	Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds. J. Comput. Aided Mol. Des. Pavel Sidorov, Héléna A. Gaspar, Gilles Marcou, Alexandre Varnek, Dragos Horvath
2015	J	`jnl`	Stargate GTM: Bridging Descriptor and Activity Spaces. J. Chem. Inf. Model. Héléna A. Gaspar, Igor I. Baskin, Gilles Marcou, Dragos Horvath, Alexandre Varnek
2014	J	`jnl`	Computational chemogenomics: Is it more than inductive transfer? J. Comput. Aided Mol. Des. J. B. Brown, Yasushi Okuno, Gilles Marcou, Alexandre Varnek, Dragos Horvath
2014	J	`jnl`	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. Vitaly P. Solov'ev, Alexandre Varnek, Aslan Yu. Tsivadze
2013	J	`jnl`	Do Not Hesitate to Use Tversky - and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors. J. Chem. Inf. Model. Dragos Horvath, Gilles Marcou, Alexandre Varnek
2013	J	`jnl`	Estimation of the size of drug-like chemical space based on GDB-17 data. J. Comput. Aided Mol. Des. Pavel G. Polishchuk, Timur I. Madzhidov, Alexandre Varnek
2013	J	`jnl`	Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS). J. Chem. Inf. Model. Héléna A. Gaspar, Gilles Marcou, Dragos Horvath, Alban Arrault, Sylvain Lozano, Philippe Vayer, Alexandre Varnek
2013	J	`jnl`	Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints. J. Chem. Inf. Model. Vladimir I. Chupakhin, Gilles Marcou, Igor I. Baskin, Alexandre Varnek, Didier Rognan
2012	J	`jnl`	Machine Learning Methods for Property Prediction in Chemoinformatics: J. Chem. Inf. Model. Alexandre Varnek, Igor I. Baskin
2012	J	`jnl`	Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches. J. Chem. Inf. Model. Aurélie de Luca, Dragos Horvath, Gilles Marcou, Vitaly P. Solov'ev, Alexandre Varnek
2012	J	`jnl`	Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms. J. Chem. Inf. Model. Christophe Muller, Gilles Marcou, Dragos Horvath, João Aires-de-Sousa, Alexandre Varnek
2011	J	`jnl`	A Representation to Apply Usual Data Mining Techniques to Chemical reactions - Illustration on the Rate Constant of S Int. J. Artif. Intell. Tools Frank Hoonakker, Nicolas Lachiche, Alexandre Varnek, Alain Wagner
2011	J	`jnl`	Local neighborhood behavior in a combinatorial library context. J. Comput. Aided Mol. Des. Dragos Horvath, Christian J. Koch, Gisbert Schneider, Gilles Marcou, Alexandre Varnek
2011	J	`jnl`	Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Comput. Aided Mol. Des. 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 A. 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
2011	J	`jnl`	Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Cheminformatics Iurii Sushko, Anil Kumar Pandey, Sergii Novotarskyi, Robert Körner, 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 A. Grishina, Johann Gasteiger, 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
2010	—	`conf`	A Representation to Apply Usual Data Mining Techniques to Chemical Reactions. IEA/AIE (2) Frank Hoonakker, Nicolas Lachiche, Alexandre Varnek, Alain Wagner
2010	J	`jnl`	A unified approach to the applicability domain problem of QSAR models. J. Cheminformatics Dragos Horvath, Gilles Marcou, Alexandre Varnek
2010	J	`jnl`	Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. J. Chem. Inf. Model. Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Artem Cherkasov, Jiazhong Li, Paola Gramatica, Katja Hansen, Timon Schroeter, Klaus-Robert Müller, Lili Xi, Huanxiang Liu, Xiaojun Yao, Tomas Öberg, Farhad Hormozdiari, Phuong Dao, Süleyman Cenk Sahinalp, Roberto Todeschini, Pavel G. Polishchuk, Anatoly G. Artemenko, Victor Kuzmin, Todd M. Martin, Douglas M. Young, Denis Fourches, Eugene N. Muratov, Alexander Tropsha, Igor I. Baskin, Dragos Horvath, Gilles Marcou, Christophe Muller, Alexandre Varnek, Volodymyr V. Prokopenko, Igor V. Tetko
2010	J	`jnl`	Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset. J. Cheminformatics Gilles Marcou, Nicolas Lachiche, L. Brillet, J.-M. Paris, Alexandre Varnek
2009	J	`jnl`	Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients. J. Chem. Inf. Model. Alexandre Varnek, Cédric Gaudin, Gilles Marcou, Igor I. Baskin, Anil Kumar Pandey, Igor V. Tetko
2009	J	`jnl`	Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models. J. Chem. Inf. Model. Dragos Horvath, Gilles Marcou, Alexandre Varnek
2008	J	`jnl`	Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis. J. Chem. Inf. Model. Hao Zhu, Alexander Tropsha, Denis Fourches, Alexandre Varnek, Ester Papa, Paola Gramatica, Tomas Öberg, Phuong Dao, Artem Cherkasov, Igor V. Tetko
2008	J	`jnl`	Critical Assessment of QSAR Models of Environmental Toxicity against J. Chem. Inf. Model. Igor V. Tetko, Iurii Sushko, Anil Kumar Pandey, Hao Zhu, Alexander Tropsha, Ester Papa, Tomas Öberg, Roberto Todeschini, Denis Fourches, Alexandre Varnek
2007	J	`jnl`	Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points? J. Chem. Inf. Model. Alexandre Varnek, Natalia V. Kireeva, Igor V. Tetko, Igor I. Baskin, Vitaly P. Solov'ev
2007	J	`jnl`	Stochastic versus Stepwise Strategies for Quantitative Structure-Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take? J. Chem. Inf. Model. Dragos Horvath, Fanny Bonachéra, Vitaly P. Solov'ev, Cédric Gaudin, Alexandre Varnek
2006	J	`jnl`	Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores. J. Chem. Inf. Model. 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
2005	J	`jnl`	Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures. J. Comput. Aided Mol. Des. Alexandre Varnek, Denis Fourches, Frank Hoonakker, Vitaly P. Solov'ev
2004	J	`jnl`	"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. Model. Alexandre Varnek, Denis Fourches, Vitaly P. Solov'ev, Vladimir E. Baulin, Alexander N. Turanov, Vasili K. Karandashev, Dan C. Fara, Alan R. Katritzky
2004	J	`jnl`	Quantitative Structure-Property Relationship Modeling of J. Chem. Inf. Model. Alan R. Katritzky, Dan C. Fara, Hongfang Yang, Mati Karelson, Takahiro Suzuki, Vitaly P. Solov'ev, Alexandre Varnek
2003	J	`jnl`	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. Comput. Sci. Vitaly P. Solov'ev, Alexandre Varnek
2002	J	`jnl`	Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method. J. Chem. Inf. Comput. Sci. Alexandre Varnek, Georges Wipff, Vitaly P. Solov'ev, A. F. Solotnov
2000	J	`jnl`	Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments. J. Chem. Inf. Comput. Sci. Vitaly P. Solov'ev, Alexandre Varnek, Georges Wipff
1998	J	`jnl`	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. J. Comput. Chem. Alexandre Varnek, Severine Helissen, Georges Wipff, André Collet
1996	J	`jnl`	A fast and Space-Efficient boundary element method for computing electrostatic and hydration effects in large molecules. J. Comput. Chem. Randy J. Zauhar, Alexandre Varnek
1996	J	`jnl`	Theoretical calculations of extraction selectivity: Alkali cation complexes of calix[4]-bis-crown6 in pure water, chloroform, and at a water/chloroform interface. J. Comput. Chem. Alexandre Varnek, Georges Wipff
1995	J	`jnl`	An Application of the Miertus-Scrocco-Tomasi Solvation Model in Molecular Mechanics and Dynamics Simulations. J. Comput. Chem. Alexandre Varnek, Georges Wipff, A. S. Glebov, D. Feil