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Alexandre Varnek
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2020 – today
- 2023
- [j75]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
:
School of cheminformatics in Latin America. J. Cheminformatics 15(1): 82 (2023) - [j74]Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath
, Gilles Marcou
, Alexandre Varnek
:
Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case. J. Chem. Inf. Model. 63(13): 4042-4055 (2023) - [j73]Giuseppe Lamanna
, Pietro Delre
, Gilles Marcou
, Michele Saviano
, Alexandre Varnek
, Dragos Horvath
, Giuseppe Felice Mangiatordi
:
GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design. J. Chem. Inf. Model. 63(16): 5107-5119 (2023) - [j72]Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath
, Gilles Marcou
, Alexandre Varnek
:
Meta-GTM: Visualization and Analysis of the Chemical Library Space. J. Chem. Inf. Model. 63(17): 5571-5582 (2023) - [j71]Dmitry V. Zankov
, Timur I. Madzhidov, Pavel G. Polishchuk
, Pavel Sidorov
, Alexandre Varnek
:
Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts. J. Chem. Inf. Model. 63(21): 6629-6641 (2023) - 2022
- [j70]Karina Pikalyova, Alexey Orlov, Arkadii I. Lin
, Olga A. Tarasova
, Gilles Marcou
, Dragos Horvath
, Vladimir Poroikov
, Alexandre Varnek
:
HIV-1 drug resistance profiling using amino acid sequence space cartography. Bioinform. 38(8): 2307-2314 (2022) - [j69]Louis Plyer
, Gilles Marcou
, Céline Perves, Rachel Schurhammer
, Alexandre Varnek:
Implementation of a soft grading system for chemistry in a Moodle plugin. J. Cheminformatics 14(1): 72 (2022) - [j68]Timur Gimadiev, Ramil I. Nugmanov, Aigul Khakimova, Adeliya Fatykhova, Timur I. Madzhidov, Pavel Sidorov, Alexandre Varnek:
CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data. J. Chem. Inf. Model. 62(9): 2015-2020 (2022) - [j67]Yuliana Zabolotna
, Dmitriy M. Volochnyuk, Sergey V. Ryabukhin
, Kostiantyn Gavrylenko, Dragos Horvath
, Olga Klimchuk, Oleksandr Oksiuta, Gilles Marcou
, Alexandre Varnek
:
SynthI: A New Open-Source Tool for Synthon-Based Library Design. J. Chem. Inf. Model. 62(9): 2151-2163 (2022) - [j66]Yuliana Zabolotna
, Dmitriy M. Volochnyuk, Sergey V. Ryabukhin
, Dragos Horvath
, Konstantin S. Gavrilenko, Gilles Marcou
, Yurii S. Moroz, Oleksandr Oksiuta, Alexandre Varnek
:
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry. J. Chem. Inf. Model. 62(9): 2171-2185 (2022) - [j65]Tagir Akhmetshin
, Arkadii I. Lin, Daniyar Mazitov
, Yuliana Zabolotna
, Evgenii Ziaikin
, Timur I. Madzhidov
, Alexandre Varnek
:
HyFactor: A Novel Open-Source, Graph-Based Architecture for Chemical Structure Generation. J. Chem. Inf. Model. 62(15): 3524-3534 (2022) - [j64]Yuliana Zabolotna
, Fanny Bonachéra, Dragos Horvath
, Arkadii I. Lin, Gilles Marcou
, Olga Klimchuk, Alexandre Varnek
:
Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for Drug Discovery. J. Chem. Inf. Model. 62(18): 4537-4548 (2022) - [j63]William Bort, Daniyar Mazitov
, Dragos Horvath
, Fanny Bonachéra, Arkadii I. Lin, Gilles Marcou
, Igor I. Baskin
, Timur I. Madzhidov
, Alexandre Varnek
:
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder. J. Chem. Inf. Model. 62(22): 5471-5484 (2022) - 2021
- [j62]Yuliana Zabolotna
, Arkadii I. Lin
, Dragos Horvath
, Gilles Marcou
, Dmitriy M. Volochnyuk, Alexandre Varnek
:
Chemography: Searching for Hidden Treasures. J. Chem. Inf. Model. 61(1): 179-188 (2021) - [j61]Timur Gimadiev, Ramil I. Nugmanov
, Dinar Batyrshin, Timur I. Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexandre Varnek:
Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data. J. Chem. Inf. Model. 61(2): 554-559 (2021) - [j60]Dmitry V. Zankov
, Mariia Matveieva, Aleksandra V. Nikonenko, Ramil I. Nugmanov
, Igor I. Baskin
, Alexandre Varnek
, Pavel G. Polishchuk
, Timur I. Madzhidov
:
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach. J. Chem. Inf. Model. 61(10): 4913-4923 (2021) - 2020
- [j59]Arkadii I. Lin
, Bernd Beck, Dragos Horvath, Gilles Marcou
, Alexandre Varnek
:
Diversifying chemical libraries with generative topographic mapping. J. Comput. Aided Mol. Des. 34(7): 805-815 (2020) - [j58]Dragos Horvath
, Gilles Marcou
, Alexandre Varnek
:
"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry. J. Chem. Inf. Model. 60(6): 2951-2965 (2020) - [j57]Dragos Horvath
, Gilles Marcou
, Alexandre Varnek
:
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control. J. Chem. Inf. Model. 60(12): 6020-6032 (2020)
2010 – 2019
- 2019
- [j56]Arkadii I. Lin
, Dragos Horvath, Gilles Marcou
, Bernd Beck, Alexandre Varnek
:
Multi-task generative topographic mapping in virtual screening. J. Comput. Aided Mol. Des. 33(3): 331-343 (2019) - [j55]Iuri Casciuc, Yuliana Zabolotna
, Dragos Horvath
, Gilles Marcou
, Jürgen Bajorath
, Alexandre Varnek
:
Virtual Screening with Generative Topographic Maps: How Many Maps Are Required? J. Chem. Inf. Model. 59(1): 564-572 (2019) - [j54]Boris Sattarov
, Igor I. Baskin
, Dragos Horvath
, Gilles Marcou
, Esben Jannik Bjerrum
, Alexandre Varnek
:
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping. J. Chem. Inf. Model. 59(3): 1182-1196 (2019) - [j53]Laurent Hoffer
, Magali Saez-Ayala
, Dragos Horvath
, Alexandre Varnek
, Xavier Morelli
, Philippe Roche
:
CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy. J. Chem. Inf. Model. 59(4): 1472-1485 (2019) - [j52]Ramil I. Nugmanov
, Ravil N. Mukhametgaleev, Tagir Akhmetshin, Timur Gimadiev, Valentina A. Afonina, Timur I. Madzhidov, Alexandre Varnek:
CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing. J. Chem. Inf. Model. 59(6): 2516-2521 (2019) - [j51]Dmitry V. Zankov
, Timur I. Madzhidov, Asima I. Rakhimbekova, Timur Gimadiev, Ramil I. Nugmanov
, Marina A. Kazymova, Igor I. Baskin
, Alexandre Varnek:
Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules. J. Chem. Inf. Model. 59(11): 4569-4576 (2019) - 2018
- [j50]Timur Gimadiev, Timur I. Madzhidov
, Ramil I. Nugmanov
, Igor I. Baskin
, Igor S. Antipin
, Alexandre Varnek
:
Assessment of tautomer distribution using the condensed reaction graph approach. J. Comput. Aided Mol. Des. 32(3): 401-414 (2018) - [j49]Michael Zhenin, Malkeet Singh Bahia, Gilles Marcou
, Alexandre Varnek, Hanoch Senderowitz, Dragos Horvath
:
Rescoring of docking poses under Occam's Razor: are there simpler solutions? J. Comput. Aided Mol. Des. 32(9): 877-888 (2018) - 2017
- [j48]Pavel Sidorov
, Birgit Viira, Elisabeth Davioud-Charvet
, Uko Maran
, Gilles Marcou
, Dragos Horvath, Alexandre Varnek
:
QSAR modeling and chemical space analysis of antimalarial compounds. J. Comput. Aided Mol. Des. 31(5): 441-451 (2017) - [j47]Igor I. Baskin
, Vitaly P. Solov'ev
, Alexander A. Bagatur'yants, Alexandre Varnek
:
Predictive cartography of metal binders using generative topographic mapping. J. Comput. Aided Mol. Des. 31(8): 701-714 (2017) - [j46]Pavel G. Polishchuk
, Timur I. Madzhidov
, Timur Gimadiev, Andrey Bodrov
, Ramil I. Nugmanov
, Alexandre Varnek:
Structure-reactivity modeling using mixture-based representation of chemical reactions. J. Comput. Aided Mol. Des. 31(9): 829-839 (2017) - [j45]Shilva Kayastha, Ryo Kunimoto
, Dragos Horvath, Alexandre Varnek, Jürgen Bajorath
:
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. 31(11): 961-977 (2017) - [j44]Shilva Kayastha, Dragos Horvath
, Erik Gilberg, Michael Gütschow, Jürgen Bajorath
, Alexandre Varnek
:
Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps. J. Chem. Inf. Model. 57(5): 1218-1232 (2017) - 2016
- [j43]Gilles Marcou
, Dragos Horvath, Alexandre Varnek:
Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks. J. Chem. Inf. Model. 56(1): 6-11 (2016) - [j42]Kyrylo Klimenko
, Gilles Marcou
, Dragos Horvath, Alexandre Varnek:
Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set. J. Chem. Inf. Model. 56(8): 1438-1454 (2016) - [j41]Pavel G. Polishchuk
, Oleg Tinkov
, Tatiana Khristova, Liudmila Ognichenko
, Anna Kosinskaya, Alexandre Varnek, Victor Kuzmin:
Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis. J. Chem. Inf. Model. 56(8): 1455-1469 (2016) - [j40]Dragos Horvath, Gilles Marcou
, Alexandre Varnek, Shilva Kayastha, Antonio de la Vega de León
, Jürgen Bajorath:
Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression. J. Chem. Inf. Model. 56(9): 1631-1640 (2016) - [j39]Arkadii I. Lin
, Timur I. Madzhidov
, Olga Klimchuk, Ramil I. Nugmanov
, Igor S. Antipin
, Alexandre Varnek:
Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis. J. Chem. Inf. Model. 56(11): 2140-2148 (2016) - 2015
- [j38]Gleb V. Sitnikov, Nelly I. Zhokhova, Yury A. Ustynyuk, Alexandre Varnek, Igor I. Baskin
:
Continuous indicator fields: a novel universal type of molecular fields. J. Comput. Aided Mol. Des. 29(3): 233-247 (2015) - [j37]Pavel Sidorov
, Héléna A. Gaspar
, Gilles Marcou
, Alexandre Varnek, Dragos Horvath:
Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds. J. Comput. Aided Mol. Des. 29(12): 1087-1108 (2015) - [j36]Héléna A. Gaspar
, Igor I. Baskin
, Gilles Marcou
, Dragos Horvath, Alexandre Varnek:
Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge. J. Chem. Inf. Model. 55(1): 84-94 (2015) - [j35]Gilles Marcou
, João Aires-de-Sousa
, Diogo A. R. S. Latino, Aurélie de Luca, Dragos Horvath, V. Rietsch, Alexandre Varnek:
Expert System for Predicting Reaction Conditions: The Michael Reaction Case. J. Chem. Inf. Model. 55(2): 239-250 (2015) - [j34]Héléna A. Gaspar
, Igor I. Baskin
, Gilles Marcou
, Dragos Horvath, Alexandre Varnek:
Stargate GTM: Bridging Descriptor and Activity Spaces. J. Chem. Inf. Model. 55(11): 2403-2410 (2015) - 2014
- [j33]Vitaly P. Solov'ev
, Alexandre Varnek, Aslan Yu. Tsivadze:
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(5): 549-564 (2014) - [j32]J. B. Brown, Yasushi Okuno, Gilles Marcou
, Alexandre Varnek, Dragos Horvath:
Computational chemogenomics: Is it more than inductive transfer? J. Comput. Aided Mol. Des. 28(6): 597-618 (2014) - 2013
- [j31]Pavel G. Polishchuk
, Timur I. Madzhidov
, Alexandre Varnek:
Estimation of the size of drug-like chemical space based on GDB-17 data. J. Comput. Aided Mol. Des. 27(8): 675-679 (2013) - [j30]Vladimir I. Chupakhin
, Gilles Marcou
, Igor I. Baskin
, Alexandre Varnek, Didier Rognan:
Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints. J. Chem. Inf. Model. 53(4): 763-772 (2013) - [j29]Dragos Horvath, Gilles Marcou
, Alexandre Varnek:
Do Not Hesitate to Use Tversky - and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors. J. Chem. Inf. Model. 53(7): 1543-1562 (2013) - [j28]Héléna A. Gaspar
, Gilles Marcou
, Dragos Horvath, Alban Arrault, Sylvain Lozano, Philippe Vayer, Alexandre Varnek:
Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS). J. Chem. Inf. Model. 53(12): 3318-3325 (2013) - 2012
- [j27]Alexandre Varnek, Igor I. Baskin
:
Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis? J. Chem. Inf. Model. 52(6): 1413-1437 (2012) - [j26]Aurélie de Luca, Dragos Horvath, Gilles Marcou
, Vitaly P. Solov'ev
, Alexandre Varnek:
Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches. J. Chem. Inf. Model. 52(9): 2325-2338 (2012) - [j25]Christophe Muller
, Gilles Marcou
, Dragos Horvath, João Aires-de-Sousa
, Alexandre Varnek:
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms. J. Chem. Inf. Model. 52(12): 3116-3122 (2012) - 2011
- [j24]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 SN2 reactions in water. Int. J. Artif. Intell. Tools 20(2): 253-270 (2011) - [j23]Dragos Horvath, Christian J. Koch, Gisbert Schneider
, Gilles Marcou
, Alexandre Varnek:
Local neighborhood behavior in a combinatorial library context. J. Comput. Aided Mol. Des. 25(3): 237-252 (2011) - [j22]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
:
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Comput. Aided Mol. Des. 25(6): 533-554 (2011) - [j21]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
:
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Cheminformatics 3(S-1): 20 (2011) - 2010
- [j20]Dragos Horvath, Gilles Marcou, Alexandre Varnek:
A unified approach to the applicability domain problem of QSAR models. J. Cheminformatics 2(S-1): 6 (2010) - [j19]Gilles Marcou, Nicolas Lachiche, L. Brillet, J.-M. Paris, Alexandre Varnek:
Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset. J. Cheminformatics 2(S-1): 30 (2010) - [j18]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 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
:
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. J. Chem. Inf. Model. 50(12): 2094-2111 (2010) - [c1]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
2000 – 2009
- 2009
- [j17]Alexandre Varnek, Cédric Gaudin, Gilles Marcou
, Igor I. Baskin
, Anil Kumar Pandey, Igor V. Tetko
:
Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients. J. Chem. Inf. Model. 49(1): 133-144 (2009) - [j16]Dragos Horvath, Gilles Marcou
, Alexandre Varnek:
Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models. J. Chem. Inf. Model. 49(7): 1762-1776 (2009) - 2008
- [j15]Hao Zhu
, Alexander Tropsha, Denis Fourches
, Alexandre Varnek, Ester Papa
, Paola Gramatica, Tomas Öberg
, Phuong Dao, Artem Cherkasov, Igor V. Tetko
:
Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis. J. Chem. Inf. Model. 48(4): 766-784 (2008) - [j14]Igor V. Tetko
, Iurii Sushko, Anil Kumar Pandey, Hao Zhu
, Alexander Tropsha, Ester Papa
, Tomas Öberg
, Roberto Todeschini
, Denis Fourches
, Alexandre Varnek:
Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection. J. Chem. Inf. Model. 48(9): 1733-1746 (2008) - 2007
- [j13]Dragos Horvath, Fanny Bonachéra, Vitaly P. Solov'ev
, Cédric Gaudin, Alexandre Varnek:
Stochastic versus Stepwise Strategies for Quantitative Structure-Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take? J. Chem. Inf. Model. 47(3): 927-939 (2007) - [j12]Alexandre Varnek, Natalia V. Kireeva
, Igor V. Tetko
, Igor I. Baskin
, Vitaly P. Solov'ev
:
Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points? J. Chem. Inf. Model. 47(3): 1111-1122 (2007) - 2006
- [j11]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. J. Chem. Inf. Model. 46(2): 808-819 (2006) - 2005
- [j10]Alexandre Varnek, Denis Fourches
, Frank Hoonakker, Vitaly P. Solov'ev
:
Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures. J. Comput. Aided Mol. Des. 19(9-10): 693-703 (2005) - 2004
- [j9]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. J. Chem. Inf. Model. 44(2): 529-541 (2004) - [j8]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. J. Chem. Inf. Model. 44(4): 1365-1382 (2004) - 2003
- [j7]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. J. Chem. Inf. Comput. Sci. 43(5): 1703-1719 (2003) - 2002
- [j6]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. J. Chem. Inf. Comput. Sci. 42(4): 812-829 (2002) - 2000
- [j5]Vitaly P. Solov'ev
, Alexandre Varnek, Georges Wipff:
Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments. J. Chem. Inf. Comput. Sci. 40(3): 847-858 (2000)
1990 – 1999
- 1998
- [j4]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. J. Comput. Chem. 19(8): 820-832 (1998) - 1996
- [j3]Randy J. Zauhar, Alexandre Varnek:
A fast and Space-Efficient boundary element method for computing electrostatic and hydration effects in large molecules. J. Comput. Chem. 17(7): 864-877 (1996) - [j2]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. J. Comput. Chem. 17(13): 1520-1531 (1996) - 1995
- [j1]Alexandre Varnek, Georges Wipff, A. S. Glebov, D. Feil:
An Application of the Miertus-Scrocco-Tomasi Solvation Model in Molecular Mechanics and Dynamics Simulations. J. Comput. Chem. 16(1): 1-19 (1995)
Coauthor Index
![](https://dblp.dagstuhl.de/img/cog.dark.24x24.png)
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last updated on 2024-08-14 22:16 CEST by the dblp team
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