default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDAlexandre Varnek
Person information
Refine list
refinements active!
zoomed in on ?? of ?? records
view refined list in
export refined list as
showing all ?? records
2020 – today
- 2024
[c3]Regina Pikalyova, Tagir Akhmetshin, Dragos Horvath, Alexandre Varnek:
Combinatorial Library Neural Network (CoLiNN) for Combinatorial Library Visualization Without Compound Enumeration. ICANN (10) 2024: 3-14- [c2]Maxim Shevelev
, Dragos Horvath, Gilles Marcou, Alexandre Varnek:
De Novo Drug Design - Do We Really Want to Be "Original"? - A Real-world Case Study on Colchicine-Site Tubulin Binders. ICANN (10) 2024: 15-30 - 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
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
Unpaywalled article links
Add open access links from 
to the list of external document links (if available).
Privacy notice: By enabling the option above, your browser will contact the API of unpaywall.org to load hyperlinks to open access articles. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Unpaywall privacy policy.
Archived links via Wayback Machine
For web page which are no longer available, try to retrieve content from the 
of the Internet Archive (if available).
Privacy notice: By enabling the option above, your browser will contact the API of archive.org to check for archived content of web pages that are no longer available. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Internet Archive privacy policy.
Reference lists
Add a list of references from 
, 
, and 
to record detail pages.
load references from crossref.org and opencitations.net
Privacy notice: By enabling the option above, your browser will contact the APIs of crossref.org, opencitations.net, and semanticscholar.org to load article reference information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Crossref privacy policy and the OpenCitations privacy policy, as well as the AI2 Privacy Policy covering Semantic Scholar.
Citation data
Add a list of citing articles from and to record detail pages.
load citations from opencitations.net
Privacy notice: By enabling the option above, your browser will contact the API of opencitations.net and semanticscholar.org to load citation information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the OpenCitations privacy policy as well as the AI2 Privacy Policy covering Semantic Scholar.
OpenAlex data
Load additional information about publications from 
.
Privacy notice: By enabling the option above, your browser will contact the API of openalex.org to load additional information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the information given by OpenAlex.
last updated on 2024-10-07 22:12 CEST by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
