Publications
2023
Polina Oleneva, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Fanny Bonachera and Alexandre Varnek. French dispatch: GTM-based analysis of the Chimiothèque Nationale chemical space. Molecular Informatics, 2023, DOI:10.1002/minf.202200208
Nobuya Tsuji, Pavel Sidorov, Chendan Zhu, Yuuya Nagata, Timur Gimadiev, Alexandre Varnek, Benjamin List. Predicting Highly Enantioselective Catalysts Using Tunable Fragment Descriptors. Angew. Chemie 2023, , DOI:10.26434/chemrxiv-2022-bsmdl
Ruben Staub, Philippe Gantzer, Yu Harabuchi, Satoshi Maeda and Alexandre Varnek. Challenges for Kinetics Predictions via Neural Network Potentials: a Wilkinson’s catalyst case. Molecules, 2023, 28, 4477, https://doi.org/10.3390/molecules28114477
2022
Yuliana Zabolotna, Dmitriy M. Volochnyuk, Sergey V. Ryabukhin,Kostiantyn Gavrylenko, Dragos Horvath, Olga Klimchuk, Olexandre Oksiuta, Gilles Marcou, Alexandre Varnek. SynthI: a new open-source tool for synthon-based library design J. Chem. Inf. Model., 2022, 62, 9, 2151–2163, DOI: 10.1021/acs.jcim.1c00754
Arkadii Lin, Natalia Dyubankova,Timur I. Madzhidov,Ramil I. Nugmanov, Jonas Verhoeven, Timur R. Gimadiev, Valentina A. Afonina, Zarina Ibragimova,Asima Rakhimbekova, Pavel Sidorov, Andrei Gedich, Rail Suleymanov, Ravil Mukhametgaleev, Joerg Wegner, Hugo Ceulemans and Alexandre Varnek. Atom-to-atom mapping: a benchmarking study of popular mapping algorithms and consensus strategies. Molecular Informatics, 41(4), April 2022, 2100138, DOI: 10.1002/minf.202100138
Timur Gimadiev, Ramil Nugmanov, Aigul Khakimova, Adeliya Fatykhova, Timur Madzhidov, Pavel Sidorov, Alexandre Varnek. CGRdb2.0: a Python database management system for molecules, reactions, and chemical data. J. Chem. Inf. Model. 2022, 62(9), 2015–2020 DOI: 10.1021/acs.jcim.1c01105
Yuliana Zabolotna, Dmitriy M.Volochnyuk, Sergey V.Ryabukhin, Dragos Horvath, Kostiantyn Gavrylenko, 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. 2022, 62(9), 2171–2185 DOI: 10.1021/acs.jcim.1c00811
Valentina A. Afonina, Albina Nurmukhametova, Daniyar A. Mazitov, Maxim D. Shevelev, Dina A. Khasanova, Ramil I. Nugmanov, Vladimir Burilov, Timur I. Madzhidov, Alexandre Varnek. Prediction of Optimal Conditions of Hydrogenation Reaction using the Likelihood Ranking Approach. Int. J. Mol. Sci. 2022, 23(1), 248 DOI: 10.3390/ijms23010248
Yuliana Zabolotna, Regina Pikalyova, Dmitriy M. Volochnyuk, Dragos Horvath, Gilles Marcou, Alexandre Varnek. Exploration of the chemical space of the DNA-encoded libraries. Molecular Informatics, 2022, 41, 2100289, DOI: 10.1002/minf.20210028
Alexey A. Orlov, Alain Valtz, Christophe Coquelet, Xavier Rozanska, Erich Wimmer, GillesMarcou, Dragos Horvath, Bénédicte Poulain, Alexandre Varnek, Frédérick de Meyer. A novel methodology for the design of effective solvents for CO2 capture. Communications Chemistry, 5, Article number: 37, 2022 DOI: 10.1038/s42004-022-00654-y
Karina Pikalyova, Alexey Orlov, Arkadii Lin, Olga Tarasova, Gilles Marcou, Dragos Horvath, Vladimir Poroikov, Alexandre Varnek. HIV-1 drug resistance profiling using amino acid sequence space cartography. Bioinformatics, 2022, 38 (8), 2307–2314, DOI: 10.1093/bioinformatics/btac090
Youssef El Khoury, Marie Gebelin, Jérôme De Sèze, Christine Patte-Mensah, Gilles Marcou, Alexandre Varnek, Ayikoé Guy Mensah-Nyagan, Petra Hellwig and Nicolas Collongues. Rapid discrimination of neuromyelitis optica spectrum disorders and multiple sclerosis using machine learning on infrared spectra of sera. International Journal of Molecular Sciences, 2022 Mar 3;23(5):2791. DOI: 10.3390/ijms2305279
Iuri Casciuc, Artem Osypenko, Bohdan Kozibroda, Dragos Horvath, Gilles Marcou, Fanny Bonachera, Alexandre Varnek, Jean-Marie Lehn. Towards in Silico Modeling of Dynamic Combinatorial Libraries. ACS Central Science, 2022, 8(6), 804–813 DOI: 10.1021/acscentsci.2c00048
Enrico Gandini, Gilles Marcou, Fanny Bonachera, Alexandre Varnek, Stefano Pieraccini, Maurizio Sironi. Molecular similarity perception based on machine-learning models. Int.J.Mol.Sci, 2022 May 30;23(11), 6114 DOI : 10.3390/ijms23116114
Tagir Akhmetshin, Arkadii Lin, Daniyar Mazitov, Yuliana Zabolotna, Evgenii Ziaikin, Timur Madzhidov, and Alexandre Varnek. HyFactor: Hydrogen-count labelled graph-based defactorization autoencoder. J. Chem. Inf. Model., 2022 Aug 8;62(15):3524-3534. DOI : 10.1021/acs.jcim.2c00744
Alex V. Rayevsky, Andrii S. Poturai, Iryna O. Kravets, Alexander E. Pashenko, Tatiana A. Borisova, Ganna M. Tolstanova, Dmitriy M. Volochnyuk, Petro O. Borysko, Olga B. Vadzyuk, Diana O. Alieksieieva, Yuliana Zabolotna, Olga Klimchuk, Dragos Horvath, Gilles Marcou, Sergey V. Ryabukhin, and Alexandre Varnek. In vitro evaluation of in silico screening approaches in search for selective ACE2 binding chemical probes. Molecules, 2022, 27, 5400. https://doi.org/10.3390/molecules27175400
Yuliana Zabolotna, Fanny Bonachera, Dragos Horvath, Arkadii Lin, Gilles Marcou, Olga Klimchuk, Alexandre Varnek. Chemspace Atlas: multiscale chemography of ultra-large libraries for drug discovery. J. Chem. Inf. Model., 2022, 62, 4537–4548 doi.org/10.1021/acs.jcim.2c00509
William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachera, Arkadii Lin, Gilles Marcou, Igor Baskin, Timur Madzhidov, Alexandre Varnek. Inverse QSAR: reversing descriptor-driven prediction pipeline using attention-based conditional variational autoencoder (ACoVAE). J. Chem. Inf. Model., 2022, https://doi.org/10.1021/acs.jcim.2c01086
Louis Plyer, Gilles Marcou, Céline Perves, Rachel Schurhammer and Alexandre Varnek. Implementation of a soft grading system for chemistry in a Moodle plugin. J. Cheminformatics,.2022, 14:72, https://doi.org/10.1186/s13321-022-00645-0
2021
Bort William, Baskin Igor I., Gimadiev Timur, Mukanov Artem, Nugmanov Ramil, Sidorov Pavel, Marcou Gilles, Horvath Dragos, Klimchuk Olga, Madzhidov Timur and Varnek Alexandre, Discovery of Novel Chemical Reactions by Deep Generative Recurrent Neural Network, Nature Scientific Reports, 2021, 11, 3178 DOI: 10.1038/s41598-021-81889-y
Yuliana Zabolotna, Arkadii Lin, Dragos Horvath, Gilles Marcou, Dmitriy M. Volochnyuk, Alexandre Varnek, Chemography: searching for hidden treasures, J. Chem. Inf. Model. 2021, 61, 1, 179–188 2021, 61, 1, 179–188, DOI: 10.1021/acs.jcim.0c00936
Timur Gimadiev, Ramil Nugmanov, Dinar Batyrshin, Timur Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexandre Varnek, Combined graph/relational database management system for calculated chemical reaction pathway data, J. Chem. Inf. Model. 2021, 61 (2), 554–559, DOI: 10.1021/acs.jcim.0c01280
Assima Rakhimbekova, Tagir N. Akhmetshin, Guzel I. Minibaeva, Ramil I. Nugmanov, Timur R. Gimadiev, Timur I. Madzhidov, Igor I. Baskin and Alexandre Varnek, Cross-validation strategies in QSPR modelling of chemical reactions, SAR & QSAR Env. Protection, 2021, 32 (3), 207–219, DOI: 10.1080/1062936X.2021.1883107
Yuliana Zabolotna, Peter Ertl, Dragos Horvath, Fanny Bonachera, Gilles Marcou, Alexandre Varnek, NP Navigator: a New Look at the Natural Product Chemical Space, Molecular Informatics, 40(9) September 2021, 2100068, DOI: 10.1002/minf.202100068
Alexey A. Orlov, Gilles Marcou, Dragos Horvath, Alvaro Echeverria Cabodevilla, Alexandre Varnek, Frédérick de Meyer, Computer-aided design of new physical solvents for hydrogen sulfide absorption, Industrial & Engineering Chemistry Research, 2021, DOI: 10.1021/acs.iecr.0c05923
Eugene N. Muratov, Rommie Amaro, Carolina H. Andrade, Nathan Brown, Sean Ekins, Denis Fourches, Olexandr Isayev, Dima Kozakov, Jose Medina-Franco, Kenneth M. Merz, Tudor I. Oprea, Vladimir Poroikov,m Gisbert Schneider, Matthew H. Todd, Alexandre Varnek, David A. Winkler, Alexey Zakharov, Artem Cherkasov, and Alexander Tropsha, An overview of computational approaches to enable drug discovery against COVID-19. Chemical Society Reviews, 2021, DOI: 10.1039/D0CS01065K
Shamkhal Baybekov, Gilles Marcou, Pascal Ramos, Olivier Saurel, Jean-Luc Galzi and Alexandre Varnek, DMSO solubility assessment for fragment-based screening, Molecules, 2021, 26(13), 3950; DOI: 10.3390/molecules26133950 open acces
D. Zankov, P. Polishchuk, T. Madzhidov, A. Varnek, Multi-Instance Learning Approach to Predictive Modeling of Catalysts Enantioselectivity, Synlett, 2021, DOI: 10.1055/a-1553-0427
Timur R. Gimadiev, Arkadii Lin, Valentina A. Afonina, Dinar Batyrshin, Ramil I. Nugmanov, Tagir Akhmetshin, Pavel Sidorov, Natalia Duybankova, Jonas Verhoeven, Joerg Wegner, Hugo Ceulemans, Andrey Gedich, Timur I. Madzhidov, and Alexandre Varnek, Reaction Data Curation I: Chemical Structures and Transformations Standardization, Molecular Informatics, 2021, 40(12), 2100119 ,10.1002/minf.202100119
Zankov, Dmitry; Matveieva, Mariia ; Nikonenko, Aleksandra ; Nugmanov, Ramil; Baskin, Igor; Varnek, Alexandre; Polishchuk, Pavel; Madzhidov, Timur, QSAR modeling based on conformation ensembles using a multi-instance learning approach, J. Chem. Inf. Model., 2020 DOI: 10.26434/chemrxiv.13456277.v1
Orlov, Alexey; Demenko, Daryna; Bignaud, Charles ; Valtz, Alain; Marcou, Gilles; Horvath, Dragos; Coquelet, Christophe; Varnek, Alexandre; de Meyer, Frederick. Chemoinformatics-driven design of new physical solvents for selective CO2 absorption. Environmental Science & Technology, Environ. Sci. Technol. 2021, 55, 22, 15542–15553, DOI: 10.1021/acs.est.1c04092
MANSOURI, Kamel, KARMAUS, Agnes L., FITZPATRICK, Jeremy, PATLEWICZ, Grace, PRADEEP, Prachi, ALBERGA, Domenico, ALEPEE, Nathalie, ALLEN, Timothy E.H., ALLEN, Dave, ALVES, Vinicius M., ANDRADE, Carolina H., AUERNHAMMER, Tyler R., BALLABIO, Davide, BELL, Shannon, BENFENATI, Emilio, BHATTACHARYA, Sudin, BASTOS, Joyce V., BOYD, Stephen, BROWN, J.B., CAPUZZI, Stephen J., CHUSHAK, Yaroslav, CIALLELLA, Heather, CLARK, Alex M., CONSONNI, Viviana, DAGA, Pankaj R., EKINS, Sean, FARAG, Sherif, FEDOROV, Maxim, FOURCHES, Denis, GADALETA, Domenico, GAO, Feng, GEARHART, Jeffery M., GOH, Garett, GOODMAN, Jonathan M., GRISONI, Francesca, GRULKE, Christopher M., HARTUNG, Thomas, HIRN, Matthew, KARPOV, Pavel, KOROTCOV, Alexandru, LAVADO, Giovanna J., LAWLESS, Michael, LI, Xinhao, LUECHTEFELD, Thomas, LUNGHINI, Filippo, MANGIATORDI, Giuseppe F., MARCOU, Gilles, MARSH, Dan, MARTIN, Todd, MAURI, Andrea, MURATOV, Eugene N., MYATT, Glenn J., NGUYEN, Dac-Trung, NICOLOTTI, Orazio, NOTE, Reine, PANDE, Paritosh, PARKS, Amanda K., PERYEA, Tyler, POLASH, Ahsan H., RALLO, Robert, RONCAGLIONI, Alessandra, ROWLANDS, Craig, RUIZ, Patricia, RUSSO, Daniel P., SAYED, Ahmed, SAYRE, Risa, SHEILS, Timothy, SIEGEL, Charles, SILVA, Arthur C., SIMEONOV, Anton, SOSNIN, Sergey, SOUTHALL, Noel, STRICKLAND, Judy, TANG, Yun, TEPPEN, Brian, TETKO, Igor V., THOMAS, Dennis, TKACHENKO, Valery, TODESCHINI, Roberto, TOMA, Cosimo, TRIPODI, Ignacio, TRISCIUZZI, Daniela, TROPSHA, Alexander, VARNEK, Alexandre, VUKOVIC, Kristijan, WANG, Zhongyu, WANG, Liguo, WATERS, Katrina M., WEDLAKE, Andrew J., WIJEYESAKERE, Sanjeeva J., WILSON, Dan, XIAO, Zijun, YANG, Hongbin, ZAHORANSZKY-KOHALMI, Gergely, ZAKHAROV, Alexey V., ZHANG, Fagen F., ZHANG, Zhen, ZHAO, Tongan, ZHU, Hao, ZORN, Kimberley M., CASEY, Warren et KLEINSTREUER, Nicole C., CATMoS: Collaborative Acute Toxicity Modeling Suite. Environmental Health Perspectives. 2021. Vol. 129, n° 4pp. 047013. DOI 10.1289/EHP8495.
Yuliana Zabolotna, Dmitriy M. Volochnyuk, Sergey V. Ryabukhin, Kostiantyn Gavrylenko, Dragos Horvath, Olga Klimchuk, Olexandre Oksiuta, Gilles Marcou, Alexandre Varnek, SynthI: a new open-source tool for synthon-based library design, J. Chem. Inf. Model., 2021, DOI: 10.1021/acs.jcim.1c00754
Arkadii Lin, Natalia Dyubankova,Timur I. Madzhidov,Ramil I. Nugmanov, Jonas Verhoeven, Timur R. Gimadiev, Valentina A. Afonina, Zarina Ibragimova, Asima Rakhimbekova, Pavel Sidorov, Andrei Gedich, Rail Suleymanov, Ravil Mukhametgaleev, Joerg Wegner, Hugo Ceulemans and Alexandre Varnek, Atom-to-atom mapping: a benchmarking study of popular mapping algorithms and consensus strategies, Molecular Informatics, 2021, DOI: 10.1002/minf.202100138
T. Madzhidov, A. Rakhimbekova, V. Afonina, T. Gimadiev, R. Mukhametgaliev, R. Nugmanov, I. Baskin, A. Varnek, Structure-reactivity modelling of reaction characteristics: yesterday, today, tomorrow, Mendeleev Comm., 2021, DOI: 10.1016/j.mencom.2021.11.003
Timur Gimadiev, Ramil Nugmanov, Aigul Khakimova, Adeliya Fatykhova, Timur Madzhidov, Pavel Sidorov, Alexandre Varnek, CGRdb2.0: a Python database management system for molecules, reactions, and chemical data, J. Chem. Inf. Model., 2021, DOI: 10.1021/acs.jcim.1c01105
Yuliana Zabolotna, Dmitriy M.Volochnyuk, Sergey V.Ryabukhin, Dragos Horvath, Kostiantyn Gavrylenko, 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., 2021, DOI: 10.1021/acs.jcim.1c00811
Valentina A. Afonina, Albina Nurmukhametova, Daniyar A. Mazitov, Maxim D. Shevelev, Dina A. Khasanova, Ramil I. Nugmanov, Vladimir Burilov, Timur I. Madzhidov, Alexandre Varnek, Prediction of Optimal Conditions of Hydrogenation Reaction using the Likelihood Ranking Approach, International Journal of Molecular Sciences, 2021, DOI: 10.3390/ijms23010248
Yu. Zabolotna, P. Ertl, D. Horvath, F. Bonachera, G. Marcou, A. Varnek, NP Navigator: A New Online Tool for the Exploration of the Natural Products Chemical Space, Med. Sci. Forum 2021, DOI: 10.3390/ECMS2021-10829
Maria Yu. Zakharova; Alexandra A. Kuznetsova; Victoria I. Uvarova; Anastasiia D. Fomina; Liubov I. Kozlovskaya; Elena N. Kaliberda; Inna N. Kurbatskaia; Ivan V. Smirnov; Anatoly A. Bulygin; Vera D. Knorre; Olga S. Fedorova; Alexandre Varnek; Dmitry I. Osolodkin; Aydar A. Ishmukhametov; Alexey M. Egorov; Alexander G. Gabibov, Nikita A. Kuznetsov, Pre-Steady-State Kinetics of the SARS-CoV-2 Main Protease as a Powerful Tool for Antiviral-Drug Discovery, Frontiers in Pharmacology, 2021, 12, Article 773198, Impact 5,3, Q1DOI: 10.3389/fphar.2021.773198
ZANKOV, Dmitry; MATVEIEVA, Mariia ; NIKONENKO, Aleksandra ; NUGMANOV, Ramil; BASKIN, Igor; VARNEK, Alexandre; POLISHCHUK, Pavel; MADZHIDOV, Timur, QSAR modeling based on conformation ensembles using a multi-instance learning approach, Journal of Chemical Information and Modeling, 2021 61(10), 4913–4923 DOI: 10.1021/acs.jcim.1c00692
MADZHIDOV, T.; RAKHIMBEKOVA, A.; AFONINA, V.; GIMADIEV, T. , MUKHAMETGALIEV, R.; NUGMANOV, R.; BASKIN, I.; VARNEK, A. Structure-reactivity modelling of reaction characteristics: yesterday, today, tomorrow, Mendeleev Communications., 2021, 31(6), 769-780 DOI: 10.1016/j.mencom.2021.11.003
GIMADIEV Timur, NUGMANOV Ramil, KHAKIMOVA Aigul, FATYKHOVA Adeliya, MADZHIDOV Timur, SIDOROV Pavel, VARNEK Alexandre, CGRdb2.0: a Python database management system for molecules, reactions, and chemical data, Journal of Chemical Information and Modeling, 2021, DOI: 10.1021/acs.jcim.1c01105
ZABOLOTNA Yuliana, VOLOCHNYUK Dmitriy M., RYABUKHIN Sergey V., HORVATH Dragos, GAVRYLENKO Kostiantyn, MARCOU Gilles, MOROZ Yurii S., OKSIUTA Oleksandr, VARNEK Alexandre, A close-up look at the chemical space of commercially available building blocks for medicinal chemistry, Journal of Chemical Information and Modeling, 2021, DOI: 10.1021/acs.jcim.1c00811
AFONINA Valentina A., NURMUKHAMETOVA Albina, MAZITOV Daniyar A., SHEVELEV Maxim D., KHASANOVA Dina A., NUGMANOV Ramil I., BURILOV Vladimir, MADZHIDOV Timur I., VARNEK Alexandre, Prediction of Optimal Conditions of Hydrogenation Reaction using the Likelihood Ranking Approach, International Journal of Molecular Sciences, 2021, 23(1), 248 DOI: 10.3390/ijms23010248
ZABOLOTNA, Yu.; ERTL, P.; HORVATH, D.; BONACHERA, F.; MARCOU, G.; VARNEK, A. NP Navigator: A New Online Tool for the Exploration of the Natural Products Chemical Space, Medical Sciences Forum 2021, 7(1), 1, DOI: 10.3390/ECMS2021-10829
ZAKHAROVA Maria Yu.; KUZNETSOVA Alexandra A.; UVAROVA Victoria I.; FOMINA Anastasiia D.; KOZLOVSKAYA Liubov I.; KALIBERDA Elena N.; KURBATSKAIA Inna N.; SMIRNOV Ivan V.; BULYGIN Anatoly A.; KNORRE Vera D.; FEDOROVA Olga S.; VARNEK Alexandre; OSOLODKIN Dmitry I.; ISHMUKHAMETOV Aydar A.; EGOROV Alexey M.; GABIBOV Alexander G., KUZNETSOV Nikita A. Pre-Steady-State Kinetics of the SARS-CoV-2 Main Protease as a Powerful Tool for Antiviral-Drug Discovery, Frontiers in Pharmacology, 2021, 12, Article 773198, DOI: 10.3389/fphar.2021.773198
2020
E. Martynko, V. Solov'ev, A. Varnek, A. Legin, D. Kirsanov, QSPR modeling of potentiometric Mg2+/Ca2+ selectivity for PVC-plasticized sensor membranes (2020) Electroanalysis, 32, 792 – 798, DOI: 10.1002/elan.201900648
K. Mansouri, D. Horvath, G. Marcou, A. Varnek, R. Judson et al, CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity (2020) Environmental Health Perspectives, 2020, 128 (2), article number 027002, DOI: 10.1289/EHP5580 (open access)
W. Bort, I. I. Baskin, T. Gimadiev, A. Mukanov, R. Nugmanov, P. Sidorov, G. Marcou, D. Horvath, T. Madzhidov and A. Varnek, Discovery of Novel Chemical Reactions by Deep Generative Recurrent Neural Network (2020) ChemRxiv. Preprint., 11635929, DOI: 10.26434/chemrxiv.11635929.v1
S. Shibayama, G. Marcou, D. Horvath, I. I. Baskin, K. Funatsu, A. Varnek, Application of the mol2vec technology to large-size data visualization and analysis (2020) Molecular Informatics, 9(6) 1900170, DOI: 10.1002/minf.201900170
E. N. Muratov, J. Bajorath, R. P. Sheridan, I. Tetko, D. Filimonov, V. Poroikov, T. Oprea, I. I. Baskin, A. Varnek, A. Roitberg, O. Isayev, S. Curtalolo, D. Fourches, Y. Cohen, A. Aspuru-Guzik, D. A. Winkler, D. Agrafiotis, A. Cherkasov, A. Tropsha, QSAR without borders (2020) Chemical Society Reviews, 49, 3525-3564, DOI: 10.1039/d0cs00098a
A. Lin; I. I. Baskin; G. Marcou, D. Horvath; B. Beck, A. Varnek, Parallel generative topographic mapping: an efficient approach for big data handling (2020) Molecular Informatics, DOI: 10.1002/minf.202000009
D. Horvath, A. Orlov, D. I. Osolodkin, A. A. Ishmukhametov, G. Marcou, A. Varnek, A Chemographic Audit of anti-Coronavirus Structure-Activity Information from Public Databases (ChEMBL) (2020) Molecular Informatics, DOI: 10.1002/minf.202000080
D. Horvath, G. Marcou, A. Varnek, "Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry (2020), J. Chem. Inf. Model., 60, 6, 2951–2965, DOI: 10.1021/acs.jcim.9b01172
F. Lunghini, G. Marcou, P. Azam, M.-H. Enrici, E. Van Miertb, A. Varnek, Publicly available QSPR models for environmental media persistence (2020) SAR and QSAR in Environmental Research, 31(7), 493-510, DOI: 10.1080/1062936X.2020.1776387
D. Horvath, G. Marcou, A. Varnek, Generative Topographic Mapping in Drug Design (2020), Drug Discovery Today: Technologies, DOI: 10.1016/j.ddtec.2020.06.003
I. I. Baskin, S. Lozano, M. Durot, G. Marcou, D. Horvath, A. Varnek, Autoignition Temperature: comprehensive data analysis and predictive models (2020) SAR & QSAR Env. Protection, 31(8), 597-613, DOI: 10.1080/1062936X.2020.1785933
V. Solov’ev, A. Varnek, Thermodynamic radii of lanthanide ions derived from metal-ligand complexes stability constants, (2020) Journal of Inclusion Phenomena and Macrocyclic Chemistry, 98, 69–78, DOI: 10.1007/s10847-020-01010-0
F. Lunghini, G. Marcou, P. Azam, M.-H. Enrici, E. Van Miert, A. Varnek, Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels : algae, daphnia and fish (2020) SAR and QSAR in Environmental Research, 31(9), 655-675, DOI: 10.1080/1062936X.2020.1797872
A. Rakhimbekova, T. Madzhidov, R. Nugmanov, T. Gimadiev, I. Baskin, A. Varnek, Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions (2020) International Journal of Molecular Sciences, 21(15), 5542, DOI : 10.3390/ijms21155542
D. Horvath, G. Marcou, A. Varnek, Trustworthiness, the Key to Grid-Based-Map driven Predictive Model Enhancement and Applicability Domain Control (2020), J. Chem. Inf. Model DOI : 10.1021/acs.jcim.0c00998
A. Lin, N. Dyubankova, T. Madzhidov, R. Nugmanov, A. Rakhimbekova, Z. Ibragimova, T. Akhmetshin, T. R. Gimadiev, R. Suleymanov, J. Verhoeven, J. Kurt Wegner, H. Ceulemans, A. Varnek, Atom-to-atom mapping: a benchmarking study of popular mapping algorithms and consensus strategies (2020) ChemRxiv. Preprint. DOI: 10.26434/chemrxiv.13012679.v1
T. Gimadiev, R. Nugmanov, D. Batyrshin, T. Madzhidov, S. Maeda, P. Sidorov, A. Varnek Combined graph/relational database management system for calculated chemical reaction pathway data ChemRxiv. Preprint. DOI: 10.26434/chemrxiv.13133465.v1
F. Lunghini, G. Marcou, P. Azam, M.-H. Enrici, E. Van Miert, A. Varnek, Visualization and analysis of the REACH-chemical space with Generative Topographic Mapping (2020), Molecular Informatics, DOI: 10.1002/minf.202000232
2019
Volochnyuk, D. M.; Ryabukhin, S. V.; Moroz, Y. S.; Savych, O.; Chuprina, A.; Horvath, D.; Zabolotna, Y.; Varnek, A.; Judd, D. B., Evolution of commercially available compounds for HTS. Drug Discovery Today 2019, doi:10.1016/j.drudis.2018.10.016
Marta Glavatskikh, Timur Madzhidov, Dragos Horvath, Ramil Nugmanov, Timur Gimadiev, Daria Malakhova, Gilles Marcou and Alexandre Varnek
Predictive models for kinetic parameters of cycloaddition reactions
Molecular Informatics, 2019, 38(1-2), 1800077, DOI: 10.1002/minf.201800077
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., 2019, 59(1), 564-572 DOI: 10.1021/acs.jcim.8b00650
Iuri Casciuc, Dragos Horvath, Anastasiia Gryniukova, Kateryna A. Tolmachova, Oleksandr V. Vasylchenko, Petro Borysko, Yurii S. Moroz, Jürgen Bajorath, Alexandre Varnek
Pros and Cons of Virtual Screening Based on Public “Big Data”: In Silico Mining for New Bromodomain Inhibitors
Eur. J. Med.Chem., 2019, 165, 258-272, DOI: 10.1016/j.ejmech.2019.01.010
Arkadii Lin, Dragos Horvath, Gilles Marcou, Bernd Beck, and Alexandre Varnek
Multi-Task Generative Topographic Mapping in Virtual Screening
J. Computer-Aided Molecular Design, 2019, DOI: 10.1007/s10822-019-00188-x
Alexey A. Orlov, Alexander A. Koruchekov, Evgeny V. Khvatov, Anastasia A. Nikitina, Anastasia D. Zolotareva, Anastasia A. Eletskaya, Liubov I. Kozlovskaya, Vladimir A. Palyulin, Dragos Horvath, Dmitry I. Osolodkin and Alexandre Varnek
Getting to know the neighbours with GTM: the case of antiviral compounds
Molecular Informatics, 2019, 38, 1800166, DOI:10.1002/minf.201800166
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., 2019, accepted 20.02.19, DOI: 10.1021/acs.jcim.8b00751
Solov’ev, V.; Tsivadze, A.; Marcou, G.; Varnek, A. Classification of Metal Binders by Naïve Bayes Classifier on the Base of Molecular Fragment Descriptors and Ensemble Modeling (2019) Molecular Informatics, 38(6), DOI: 10.1002/minf.201900002
L. Hoffer, M. Saez-Ayala, D. Horvath, A. Varnek, X. Morelli, P. Roche
Covadots: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy
JCIM, submitted 25.03.19, DOI: 10.1021/acs.jcim.8b00960
Nugmanov, R. I.; Mukhametgaliev, R. N.; Akhmetshin, T.; Gimadiev, T. R.; Afonina, V. A.; Madzhidov, T. I.; Varnek, A. CGRtools: Python library for molecule, reaction and Condensed Graph of Reaction processing (2019) J. Chem. Inf. Model., 59(6), 2516-2521 DOI: 10.1021/acs.jcim.9b00102
Marcou, G.; Flamme, B.; Beck, G.; Chagnes, A.; Mokshyna, O.; Horvath, D.; Varnek A. ‘In Silico design of novel electrolytic solvents’ (2019) Molecular Informatics, 2019, DOI: 10.1002/minf.201900014
Higuchi, C.; Horvath, D.; Marcou, G.; Yoshizawa, K. and Varnek, A. ‘Prediction of the Glass Transition Temperatures of Linear Homo/heteropolymers and Cross-linked Epoxy Resins’ (2019) ACS Applied Polymer Materials, 1(6), 1430-1442, DOI: 10.1021/acsapm.9b00198
Lunghini, F.; Marcou, G.; Azam, P.; Patoux, R. ; Enrici, M.-H.; Bonachera, F. ; Horvath, D.; Varnek, A. ‘QSPR models for Bioconcentration Factor (BCF): are they able to predict data of industrial interest?’ (2019) QSAR & Env. Protection, 30(7), 507-524, DOI: 10.1080/1062936X.2019.1626278
Khoury, Y.; El Collongues, N.; De Sèze, J.; Patte-Mensah, C.; Marcou, G.; Varnek, A.; Guy Mensah-Nyagan, A. and Hellwig P. ‘Serum-based differentiation between Multiple Sclerosis and Amyotrophic Lateral Sclerosis by Random Forest classification of FTIR spectra’ (2019) Analyst, 144, 4647-4652, DOI: 10.1039/C9AN00754G
Horvath, D.; Marcou, G.; Varnek, A. ‘Generative Topographic Mapping of the Docking Conformational Space’ (2019) Molecules, 24(12), 2269, DOI: 10.3390/molecules24122269
Lin, A.; Beck B.; Horvath, D.; Marcou, G. and Varnek, A. ‘Diversifying Chemical Libraries with Generative Topographic Mapping’ (2019) J. Computer-Aided Molecular Design, DOI: 10.1007/s10822-019-00215-x
Gimadiev, T.; Klimchuk, O.; Nugmanov, R.; Madzhidov, T.; Varnek A. ‘Sydnone-alkyne cycloaddition: which factors are responsible for reaction rate?’ (2019) J. Molecular Structure, DOI: 10.1016/j.molstruc.2019.126897
Soloviev, V.; Varnek, A.; Babain, V.; Polukeev, V.; Ashina, J.; Legin, E.; Legin, A.; Kirsanov D.; ‘QSPR modeling of potentiometric sensitivity towards heavy metal ions for polymeric membrane sensors’ (2019) Sensors &Actuators: B. Chemical, DOI: 10.1016/j.snb.2019.126941
Baxter, P. N. W.; Al Ouahabi, A.; Karmazin, L.; Varnek, A., Strub, J.-M.; Cianferani, S. ‘An Investigation into the Stephens-Castro Synthesis of Dehydrotriaryl[12]annulenes: Factors Influencing the Cyclotrimerization’ (2019) European Journal of Organic Chemistry, 2019 (40), 6783-6795, DOI: 10.1002/ejoc.201901053
Lunghini, F.; Marcou, G.; Azam, P.; Horvath, D.; Patoux, R.; Van Miert, E.; Varnek, A. ‘Consensus models to predict oral rat acute toxicity and validation on a dataset coming from the industrial context’ (2019) QSAR & Env. Protection, DOI: 10.1080/1062936X.2019.1672089, ZENODO : 3300664
Scheidig, A. J.; Horvath, D.; Szedlacsek, S. E., ‘Crystal structure of a xylulose 5-phosphate phosphoketolase. Insights into the substrate specificity for xylulose 5-phosphate’ (2019) Journal of Structural Biology, 207 (1), 85-102, DOI: 10.1016/j.jsb.2019.04.017
2018
T.R. Gimadiev, T.I. Madzhidov, R.I. Nugmanov, I.I. Baskin, I.S. Antipin, A. Varnek
Assessment of Tautomer Distribution Using the Condensed Reaction Graph Approach
J. Computer-Aided Molecular Design, 2018, DOI: 10.1007/s10822-018-0101-6.
Glavatskikh, M.; Madzhidov, T.; Horvath, D.; Nugmanov, R.; Gimadiev, T.; Malakhova, D.; Marcou, G.; Varnek, A.
Predictive models for kinetic parameters of cycloaddition reactions
Molecular Informatics, 2018, accepted
Gimadiev, T.; Madzhidov, T.; Tetko, I.; Nugmanov, R.; Casciuc, I.; Klimchuk, O.; Bodrov, A.; Polischuk, P.; Antipin, I.; Varnek, A.
Models for rate constants of bimolecular nucleophilic substitution reactions
Molecular Informatics, 2018, accepted
Hoffer, L.; Voitovich, Y.; Raux, B.; Carrasco, K.; Muller, C.; Yurievich Fedorov, A.; Derviaux, C.; Amouric, A.; Betzi, S.; Horvath, D.; Varnek, A.; Collette, Y.; Combes, S.; Roche, P.; Morelli, X.
An Integrated Strategy for Lead Optimization based on Fragment Growing: The DOTS (Diversity-Oriented Target-focused Synthesis) Approach.
J Med Chem 2018, DOI: 10.1021/acs.jmedchem.8b00653
Soleilhac, E.; Brillet-Guéguen, L.; Roussel, V.; Prudent, R.; Touquet, B.; Dass, S.; Aci-Sèche, S.; Kasam, V.; Barette, C.; Imberty, A.; Breton, V.; Vantard, M.; Horvath, D.; Botté, C.; Tardieux, I.; Roy, S.; Maréchal, E.; Lafanechère, L.
Specific Targeting of Plant and Apicomplexa Parasite Tubulin through Differential Screening Using In Silico and Assay-Based Approaches.
International Journal of Molecular Sciences 2018, 19 (10) DOI:10.0.13.62/ijms19103085
Zhenin, M.; Bahia, M. S.; Marcou, G.; Varnek, A.; Senderowitz, H.; Horvath, D.
Rescoring of docking poses under Occam's Razor: are there simpler solutions?
Journal of Computer-Aided Molecular Design 2018, 32 (9), 877-888.
Sidorov, P.; Davioud-Charvet, E.; Marcou, G.; Horvath, D.; Varnek, A.
AntiMalarial Mode of Action (AMMA) Database: Data Selection, Verification and Chemical Space Analysis.
Molecular Informatics 2018, 37 (9-10).
Marcou, G.; Delouis, G.; Mokshyna, O.; Horvath, D.; Lachiche, N.; Varnek, A.
Transductive Ridge Regression in Structure-activity Modeling.
Molecular Informatics 2018, 37 (1-2).
Madzhidov, T. I.; Khakimova, A. A.; Nugmanov, R. I.; Muller, C.; Marcou, G.; Varnek, A.
Prediction of Aromatic Hydroxylation Sites for Human CYP1A2 Substrates Using Condensed Graph of Reactions.
Bionanoscience 2018, 8 (1), 384-389.
Lin, A.; Horvath, D.; Afonina, V.; Marcou, G.; Reymond, J. L.; Varnek, A.
Mapping of the Available Chemical Space versus the Chemical Universe of Lead-Like Compounds.
Chemmedchem 2018, 13 (6), 540-554.
Horvath, D.; Marcou, G.; Varnek, A.
Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping.
Molecular Informatics 2018, 37 (1-2).
Glavatskikh, M.; Madzhidov, T.; Baskin, II; Horvath, D.; Nugmanov, R.; Gimadiev, T.; Marcou, G.; Varnek, A.
Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria.
Molecular Informatics 2018, 37 (9-10).
2017
P.Sidorov, B.Viira, E.Davioud-Charvet, U.Maran, G. Marcou, D. Horvath and A. Varnek
QSAR modeling and chemical space analysis of antimalarial compounds
J. Comput. Aided Mol. Des., 2017, 31(5), 441-445, DOI: 10.1007/s10822-017-0019-4
D. Horvath, I. Baskin, G. Marcou and A. Varnek
Generative Topographic Mapping of conformational space
Mol. Informatics, 2017, 36 (10).
S. Kayastha, D. Horvath, E. Gilberg, M. Gütschow, J. Bajorath and A. Varnek
Priviledged structural motif detection and analysis using Generative Topographic Maps
J. Chem. Inf. Model., 2017, 56(5), 1218-1232.
I.I. Baskin, V.P. Solov'ev, A.A. Bagaturyans and A. Varnek
Predictive cartography of metal binders using Generative Topographic Mapping
J. Comput. Aided Mol. Des., 2017, 31(8), 701-714.
K. Klimenko, S. Lyakhov, M. Shibinskaya, A. Karpenko, G. Marcou, D. Horvath, M. Zenkova, E. Goncharova, R. Amirkhanov, S. Andronati, P. Polishchuck, V. Kuz'min and A. Varnek
Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents
Bioorgan. Med. Chem. lett., 2017, 27(16), 3915-3919.
G. Marcou, D. Horvath and A. Varnek
Neighboring structure visualization on a grid-based layout
Mol. Informatics, 2017, 36(10), 1700047.
P. Polishchuck, T. Madzhidov, T. Gimadiev, A. Bodrov, R. Nugmanov and A. Varnek
Structure-reactivity modeling using mixture-based representation of chemical reactions
J. Comput. Aided Mol. Des., 2017, 31(9), 829-839.
Timur I. Madzhidov, Timur R. Gimadiev, Daria A. Malakhova, Ramil I. Nugmanov, Igor S. Antipin, and Alexandre Varnek
Structure-reactivity relationship modeling for Diels-Alder reactions using сondensed graph of reaction approach
J. Struct. Chem. 2017, 58 (4), 650-656.
Igor I. Baskin, Vitaly P. Solov’ev, Alexander A. Bagaturyans and Alexandre Varnek
Predictive Cartography of Metal Binders Using Generative Topographic Mapping
J. Computer-Aided Molecular Design, 2017, 31, 701–714.
Paul N. W. Baxter, Lydia Karmazin, André DeCian, Alexandre Varnek, Jean-Paul Gisselbrecht, Jean-Marc Strub, Sarah Cianférani
A Direct One-Pot Synthesis of Asymmetric Dehydrobenzopyrido- [12]annulenes and Their Physicochemical Properties
Eur. J. Org. Chem., 2017, 4625–4632 ; DOI: 10.1002/ejoc.201700700.
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. Computer-Aided Molecular Design, 2017, 31(11), 961-977; DOI 10.1007/s10822-017-0070-1.
И.И. Баскин, Т.И. Маджидов, И.С. Антипин, А.А. Варнек
Искусственный интеллект в синтетической химии: достижения и перспективы
Russian Chemical Review, 2017, 86 (11) 1127 - 1156 DOI: 10.1070/RCR4746.
Dragos Horvath, Gilles Marcou, Alexandre Varnek
Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping.
Mol. Inf., 2017, 37, 1700115, DOI: 10.1002/minf.201700115.
Arkadii Lin, Dragos Horvath, Valentina Afonina, Gilles Marcou, Jean-Louis Reymond and Alexandre Varnek
Mapping of the Chemical Universe vs Available Chemical Space of Lead-like Compounds
ChemMedChem.,2017,13 (6), 540-554, DOI: 10.1002/cmdc.201700561.
Marcou, G.; Delouis, G.; Mokshyna, O.; Horvath, D.; Lachiche, N.; Varnek, A.
Transductive Ridge Regression in Structure-activity Modeling.
Molecular Informatics 2017, 37 (1-2).
A. Varnek
Chemoinformatics in France
Mol. Informatics, 2017, 36 (10), 1781031, DOI: 10.1002/minf.201781031.
2016
A.I. Lin, T.I. Madzhidov, O. Klimchuk, R.I. Nugmanov, I.S. Antipin and A. Varnek
Assessment of protective group reactivity from big data analysis
J. Chem. Inf. Model., 2016, DOI: 10.1021/acs.jcim.6b00319
D. Horvath, G. Marcou, A. Varnek, S. Kayastha, A. de la Vega de Leon and J. 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., 2016, 56(9), 1631-1640
T.R. Gimadiev, T.I. Madzhidov, G. Marcou and A. Varnek
Generative Topographic Mapping approaches to modeling and chemical space visualization of Human Intestinal Transporters
BioNanoScience, 2016, DOI: 10.1007/s12668-016-0246-5
P. Polishchuk, O. Tinkov, T. Khristova, L. Ognichenko, A. Kosinskaya, A. Varnek and V. Kuz'min
Structural and physico-chemical interpretation (SPCI) of QSAR models and its comparison with MMP analysis
J. Chem. Inf. Model., 2016, 56, 1455-1469
K. Klimenko, G. Marcou, D. Horvath and A. Varnek
Chemical space mapping and structure-activity analysis of the ChEMBL antiviral compound set.
J. Chem. Inf. Model., 2016, 56, 1438-1454
M. Glavatskikh, T. Madzhidov, V. Solov’ev, G. Marcou, D. Horvath, J. Graton, J.-Y. Le Questel and A. Varnek
Predictive models for halogen-bond basicity of binding sites of polyfunctional molecules
Mol. Informatics, 2016, 35(2), 70-80
M. Glavatskikh, T. Madzhidov, V. Solov'ev, G. Marcou, D. Horvath and A. Varnek
Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds
Mol. Informatics, 2016, DOI: 10.1002/minf.201600070
B. Viira, T. Gendron, D.A. Lanfranchi, S. Cojean, D. Horvath, G. Marcou, A. Varnek, L. Maes, U. Maran, P. Loiseau and E. Davioud-Charvet
In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids
Molecules, 2016, 21(7), 853, DOI: 10.3390/molecules21070853
K. Mansouri, A. Abdelaziz, A. Rybacka, A. Roncaglioni, A. Tropsha, A. Varnek, A. Zakharov, A. Worth, A.M. Richard, C.M. Grulke, D. Trisciuzzi, D. Fourches, D. Horvath, E. Benfenati, E. Muratov, E. Bay Wedebye, F. Grisoni, G.F. Mangiatordi, G.M. Incisivo, H. Hong, H.W. Ng, I.V. Tetko, I. Balabin, J. Kancherla, J. Shen, J. Burton, M. Nicklaus, M. Cassotti, N.G. Nikolov, O. Nicolotti, P.L. Andersson, Q. Zang, R. Politi, R.D. Beger, R. Todeschini, R. Huang, S. Farag, S.A. Rosenberg, S. Slavov, X. Hu and R.S. Judson
CERAPP : Collaborative Estrogen Receptor Activity Prediction Project
Environ. Health Perspect., 2016, accepted, DOI: 10.1289/ehp.1510267
P. Sidorov, I. Desta, M. Chessé, D. Horvath, G. Marcou, A. Varnek, E. Davioud-Charvet and M. Elhabiri
Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites
ChemMedChem, 2016, accepted, DOI: 10.1002/cmdc.201600009
G. Marcou, D. Horvath and A. Varnek
Kernel Target Alignment parameter - a new modelability measure for regression tasks
J. Chem. Inf. Model., 2016, 56(1), 6-11
2015
G. Marcou, J. Aires de Sousa, D. Latino, A. Deluca, D. Horvath, V. Rietsch, and A. Varnek
Towards an expert system for predicting reaction conditions: the Michael reaction case.
JCIM, 2015, 55(2), 239-250. DOI: 10.1021/ci500698a
C. Muller, D. Pekthong, C. Desbans, E. Alexandre, G. Marcou, L. Richert and A. Varnek
Prediction of DILI using molecular and biological descriptors
Comb. Chem. High. T. Scr., 2015, 18(3). DOI:10.2174/1386207318666150305144650
H. Gaspar, I.I. Baskin, G. Marcou, D. Horvath and A. Varnek
Chemical Data Visualization and Analysis with Incremental GTM: Big Data Challenge
J. Chem. Inf. Model., 2015, 55(1), 84–94
H.A. Gaspar, I.I. Baskin, G. Marcou, D. Horvath and A. Varnek
GTM-based QSAR models and their applicability domains
Mol. Informatics, 2015, 34 (6-7), 348-356
T. Khristova, P. Polishchuk, A. Varnek and V. Kuzmin
Computer-aided design of new antagonists of thromboxane receptors acting as anti-aggregation agents
Dopovidi NASU. (ukr), 2014, N°9, 103-108
L. Hoffer, C. Chira, G. Marcou, A. Varnek and D. Horvath
S4MPLE – Sampler For Multiple Protein-Ligand Entities. I. Methodology & Rigid-Site Docking Benchmarking
Molecules, 2015, 20, 8997-9028, DOI:10.3390/molecules20058997
C. Muller, A.G. Maldonado, A. Varnek and B. Creton
Prediction of optimal salinities for surfactant formulations using QSPR approaches.
Energy and Fuels, 2015, 29 (7), 4281–4288.
M. Elhabiri, P. Sidorov, E. Cesar-Rodo, G. Marcou, D.A. Lanfranchi, E. Davioud-Charvet, D. Horvath and A. Varnek
Electrochemical Properties of Substituted 2-Methyl-1,4-Naphthoquinones: Redox Behavior Predictions
Chem. Eur. J., 2015, 21(8), 3415-3424
P.G. Polishchuk, G.V. Samoylenko, T.M. Khristova, O.L. Krysko, T.A. Kabanova, V.M. Kabanov, A.Y. Kornylov, O. Klimchuk, T. Langer, S.A. Andronati,V.E. Kuz’min, A.A. Krysko and A. Varnek
Virtual screening, design and synthesis of antagonists of αIIbβ3 as antiplatelet agents
J. Med. Chem., 2015, 58 (19), pp 7681–7694, DOI: 10.1021/acs.jmedchem.5b00865
H.A. Gaspar , I.I. Baskin, G. Marcou, D. Horvath and A. Varnek
Stargate GTM: bridging descriptor and activity spaces.
J. Chem. Inf. Model., 2015, 55 (11), 2403–2410, DOI:10.1021/acs.jcim.5b00398
T. Madzhidov, A. Bodrov, T. Gimadiev, R. Nugmanov, I. Antipin and A. Varnek
Obtaining structure-reactivity relationships for bimolecular elimination reactions with Condensed Reaction Graph approach
J. Struct. Chem. (Russ), 2015, 56 (7), 1227 – 1234
C. Muller, D. Pekthong, E. Alexandre, G. Marcou, D. Horvath, L. Richert and A. Varnek
Prediction of Drug Induced Liver Injury Using Molecular and Biological Descriptors
Comb. Chem. High. T. Scr., 2015, 18(3), 315-322
P. Sidorov, H. A. Gaspar, Helena; A. Varnek, G. Marcou and D. Horvath
Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds
J Comput Aided Mol Des. 2015, 29(12):1087-1108
T. Madzhidov, R. Nugmanov, T. Gimadiev, A. Lin, I. Antipin and A. Varnek
Consensus approach to atom-to-atom mapping in chemical reactions
Butlerov Communications 2015; 44(12), 170-176
Тимур Маджидов, Рамиль, Нугманов, Тимур Гимадиев, Аркадий Лин, Игорь Антипин Александр Варнек
Консенсусный подход к созданию атом-атомного отображения в химических реакциях,
Butlerov Comminications, 2015, accepted
2014
F. Ruggiu, P. Gizzi, J.-L. Galzi, M. Hibert, J. Haiech, I. Baskin, D. Horvath, G. Marcou and A. Varnek
Quantitative Structure-Property Relationship Modeling: A Valuable Support in High-Throughput Screening Quality Control
Anal. Chem., 2014, 86(5), 2510-2520
E. Le Louarn, A. Barbaud, P. Trechot, G. Marcou and J.-P. Lepoittevin
The use of three-dimensional similarity in assessing the risk of cross-reactivity between carbamazepine and psychotropic drugs
Eur. J. Clin. Pharmacol., 2014, 70(4), 495-498
J.-B. Brown, Y. Okuno, G. Marcou, A. Varnek and D. Horvath
Computational chemogenomics: Is it more than inductive transfer?
JCAMD, 2014, 28(6), 597-618
F. Ruggiu, V. Solov’ev, G. Marcou, D. Horvath, J. Graton, J.-Y. Le Questel and A. Varnek
Individual Hydrogen-Bond Strength QSPR Modelling with ISIDA Local Descriptors: a Step Towards Polyfunctional Molecules,
Mol. Inf., 2014, 33(6-7), 477-487
V. Chupakhin, G. Marcou, H. Gaspar and A. Varnek
Simple Ligand-Receptor Interaction Descriptor (SILIRID) for alignment-free binding site comparison
Comput. Struct. Biotechnol. J., 2014, 10, 33-37
D. Horvath, M. Lisurek, B. Rupp, R. Kühne, E. Specker, J. von Kries, D. Rognan, C.D. Andersson, F. Almqvist, M. Elofsson, P.-A. Enqvist, A.-L. Gustavsson, N. Remez, J. Mestres, G. Marcou, A. Varnek, M. Hibert, J. Quintana and R. Frank
Design of a General-Purpose European Compound Screening Library for EU-OPENSCREEN,
Chem. Med. Chem., 2014, 9(10), 2309-2326
A. Cherkasov, E. Muratov, D. Fourches, A. Varnek, I. Baskin, M. Cronin, J. Dearden, P. Gramatica, Y. Martin, R. Todeschini, V. Consonni, V. Kuz'min, R. Cramer, R. Benigni, C Yang, A. Richard, L. Terfloth, J. Gasteiger, and A. Tropsha
QSAR Modeling: Where have you been? Where are you going to?
J. Med. Chem., 2014, 57 (12), 4977-5010
T.I. Madzhidov, P.G. Polishchuk, R.I. Nugmanov, A.V. Bodrov, A.I. Lin, I.I. Baskin, I.S. Antipin and A.A. Varnek
Structure-reactivity relationships in terms of the condensed graphs of reactions
Russ. J. Org. Chem., 2014, 50 (4), 459-463
V. Solov’ev, A. Varnek and A. Tsivadze
QSPR Ensemble Modelling of the 1:1 and 1:2 Complexation of Co2+, Ni2+, and Cu2+ with Organic Ligands. Relationships between Stability Constants
Computer Aided Mol. Design, 2014, 28,549–564
D. Rognan and A. Varnek
A Summer School for Structuring the Chemoinformatics Community
Mol. Informatics, 2014, 33 (6-7), 390
R.I. Nugmanov, T.I. Madzhidov, G.R. Haliullina, I.I. Baskin, I.S. Antipin, A. Varnek
Development of "structure-reactivity" models for nucleophilic substitution reactions with participation of azides
J. Struct. Chem. (Russ), 2014, 55 (6), 1080 – 1087
D. Horvath, J.B. Brown, G. Marcou and A. Varnek
An Evolutionary Optimizer of libsvm Models
Challenges, 2014, 5(2), 450-472
G.V. Sitnikov, N.I. Zhokhova, Y.A. Ustynyuk, A. Varnek and I.I. Baskin
Continuous Indicator Fields – A Novel Universal Type of Molecular Fields
JCAMD, accepted, november 2014, DOI 10.1007/s10822-014-9818-z
Т.М. Христова, П.Г. Полищук, А.А. Варнек, В.Е. Кузьмин
Целенаправленный поиск новых антиагрегационных средств в ряду антагонистов тромбоксановых рецепторов
Dopovidi NASU. (ukr), 2014, N°9
2013
I. Oprisiu, G. Marcou, D. Horvath, B. Brunel, F. Rivollet and A. Varnek
Publicly available models to predict normal boiling point of organic compounds
Themochim. Acta, 2013, 553, 60-67
V. Chupakhin, G. Marcou, I. Baskin, A. Varnek and D. Rognan
Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints
JCIM, 2013, 53(4), 763-772
D. Horvath, G. Marcou and A. Varnek
Do Not Hesitate to Use Tversky-and Other Hints for Successful Active Analogue Searches with Feature Count De-
scriptors
JCIM, 2013, 53(7), 1543-1562
H. Gaspar, G. Marcou, D. Horvath, A. Arault, S. Lozano, P. Vayer and A. Varnek
Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the
Biopharmaceutics Drug Disposition Classification System (BDDCS)
JCIM, 2013, 53(12), 3318-3325
A.A. Krysko, G.V. Samoylenko, P.G. Polishchuk, M.S. Fonari, V.C. Kravtsov, S.A. Andronati, T.A. Kabanova, J. Lipkowski, T.M. Khristova, V.E. Kuz'min, V.M. Kabanov, O.L. Krysko, and A.A. Varnek
Synthesis, biological evaluation, X-ray molecular structure and molecular docking studies of RGD mimetics containing 6-amino-2,3-dihydroisoindolin-1-one fragment as ligands of integrin alpha(IIb)beta(3)
Bioorgan. Med. Chem., 2013, 21(15), 4646-4661
P.N.W. Baxter, J.-P. Gisselbrecht, L. Brelot, A. Varnek and L. Allouche
Synthesis of a Strained Acetylenic Macrocycle Incorporating a para-Oligo[2]cruciform Bridge Bent over Nanoscopic Dimensions: Structural, Electronic, Spectroscopic and Ion-Sensing Properties.
Chem. Eur. J., 2013, 19(37), 12336-12349
P.G. Polishchuk, T.I. Madzhidov and A. Varnek
Estimation of the size of drug-like chemical space based on GDB-17 data
J. Comput. Aided Mol. Des., 2013, 27, 675–679
D. Beltrami, A. Chagnes, M. Haddad, A. Varnek, H. Mokhtari, B. Courtaud and G. Cote
Recovery of uranium (VI) from concentrated phosphoric acid by mixtures of new bis(1,3- dialkyloxypropan-2-yl) phosphoric acids and tri-n-octylphosphine oxide
Hydrometallurgy, 2013, 140, 28–33
V.P. Solov’ev, N. Kireeva, A.Y. Tsivadze and A. Varnek,
QSPR Consensus Models for Alkaline-Earth Metal Complexation
J. Incl. Phenom. Macro., 2013, 76(1), 159-171
2012
P.N.W. Baxter, A. Al-Ouahabi, J.-P. Gisselbrecht, L. Brelot, A. De Cian and A. Varnek
Electronic, Spectroscopic, Ion-Binding and Structural Property Screening of a Dehydro[m]pyrido[n]annulene Library : A Strategy for the Discovery of Optimal Candidates for Supramolecular Materials Engineering.
J. Org. Chem, 2012, 77 (1), 126–142
N. Kireeva, I.I. Baskin, H. A. Gaspar a, D. Horvath, G. Marcou and A. Varnek
Generative Topographic Maps (GTM) : universal tool for data visualization, structure-activity modeling and database comparison.
Mol. Informatics, 2012, 31, 201-312
F. Bonachera, G. Marcou, N. Kireeva, A. Varnek and D. Horvath
Using Self-Organizing Maps to Accelerate Similarity Search
Bioorg. Med. Chem., 2012, 20(18), 5396-5409
A. Varnek and I. Baskin
Machine Learning Methods for Property Prediction in Chemoinformatics : Quo Vadis ?
J. Chem. Inf. Model. 2012, 52, 1413−1437
I. Oprisiu, E. Varlamova, E. Muratov, A. Artemenko, G. Marcou, P. Polishchuk, V. Kuz’min and A. Varnek
QSPR approaches to predict non-additive properties of mixtures. Application to bubble point temperatures of binary mixtures of liquids.
Mol. Informatics, 2012, 31, 491 – 502
G. Marcou, D. Horvath, V. Solov’ev, A. Arrault, P. Vayer and A. Varnek
Interpretability of SAR/QSAR models of any complexity by atomic contributions
Mol. Inf., 2012, 31(9), 639-642, 2012
A. de Luca, D. Horvath, G. Marcou, V.P. Solov’ev and A. Varnek
Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions approach.
J. Chem. Inf. Model. 2012, 52(9), 2325-2338
V. Solov’ev V, I. Sukhno, V. Buzko, A. Polushin, G. Marcou, A.Tsivadze and A. Varnek
Stability constants of complexes of Zn2+, Cd2+, and Hg2+ with organic ligands: QSPR consensus modeling and design of new metal binders
J. Incl. Phenom. Macro., 2012, 72(3-4), 309-321
V. Solov’ev, G. Marcou, A. Tsivadze and A. Varnek
Complexation of Mn2+, Fe2+, Y3+, La3+, Pb2+, and UO22+ with Organic Ligands: QSPR Ensemble Modeling of Stability Constants,
Ind. & Eng. Chem. Res., 2012, 51(41), 13482-13489
C. Muller, G. Marcou, D. Horvath, J. Aires-de-Sousa and A. Varnek
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms
JCIM, 2012, 52(12), 3116-3122
E. Kondratovich, I.I. Baskin and A. Varnek
Transductive Support Vector Machines: promising approach to model small, unbalanced and diverse datasets
Mol. Inf., 2012, 32 (3), 261-266
V. Solov’ev, A. Tsivadze and A. Varnek
New Approach for Accurate QSPR Modeling of Metal Complexation: Application to Stability Constants of Lanthanide Ions Ln3+, Ag+, Zn2+, Cd2+ and Hg2+ with Organic Ligands in Water
Macroheterocycles (Russ), 2012, 5 (4-5), 404-410
2011
V.G. Torgov, G.A. Kostin, T.V. Us, T.M. Korda, O.V. Klimchuk, S.I. Miroshnichenko, K. Suwinska, A.A. Varnek and V.I. Kalchenko
Calixarenes grafted with Bu2P(O)CH2O binding groups at the narrow rim. Synthesis, structure and extraction of heterometallic Ru/Zn complexes.
J. Incl. Phenom. Macro., 2011, 71 (1), 67-77
A. Varnek and I.I. Baskin
Chemoinformatics as a theoretical chemistry discipline.
Mol. Informatics, 2011, 30, 20 – 32
C. Koch, G. Schneider, G. Marcou, A. Varnek and D. Horvath
Local Neighborhood Behavior : Study of a Combinatorial Library Context
J. Comput. Aid. Mol. Des., 2011, 25:237–252
I. Sushko, A.K. Pandey, S. Novotarskyi, R. Körner, M. Rupp, W. Teetz, S. Brandmaier, A. Abdelaziz, V.V. Prokopenko, V.Y. Tanchuk, R. Todeschini, A. Varnek, G. Marcou, P. Ertl, V. Potemkin, M. Grishina, J. Gasteiger, I.I. Baskin, V.A. Palyulin, E.V. Radchenko, W.J. Welsh, V. Kholodovych, D. Chekmarev, A. Cherkasov, J. Aires-de-Sousa, Q.-Y. Zhang, A. Bender, F. Nigsch, L. Patiny and I.V. Tetko
Online Chemical Modeling Environment (OCHEM) : Web Platform for Data Storage, Model Development and Publishing of Chemical Information
J. Comput. Aid. Mol. Des., 2011, 25 (6), 533-54.
F. Hoonakker, N. Lachiche, A. Varnek and A. Wagner
Condensed Graph of Reaction : considering a chemical reaction as one single pseudo molecule
Int. J. Artif. Intel. T., 2011, 20, (2), 253-270
A.A. Krysko, G.V. Samoylenko, P.G. Polishchuk, S.A. Andronati, T.A. Kabanova, T.M. Khristova, V.E. Kuz’min, V.M. Kabanov, O.L. Krysko, A.A. Varnek and R.Yu. Grygorash
RGD mimetics containing phthalimidine fragment, novel ligands of fibrinogen receptor.
Bioorg. Med. Chem. Lett., 2011, 21, 5971–5974
V.P. Solov’ev, I. Oprisiu, G. Marcou and A. Varnek
QSPR Modeling of Normal Boiling Point Temperature and Composition of Binary Azeotropes
Ind. Eng. Chem. Res., 2011, 50 (24), 14162–14167
G. Marcou, I. Billard, A. Ouadi and A. Varnek
In silico design of new ionic liquids (ILs) based on QSPR models of ILs viscosity
J. Phys. Chem. B, 2011, 115 (1), 93–98
2010
F. Hoonakker, N. Lachiche, A. Varnek and A. Wagner
A representation to apply usual data mining techniques to chemical reactions.
Trends in Applied Intelligent Systems (IEA/AIE’10), 2010, 6097, 318-326.
I.I. Baskin, N. Kireeva and A. Varnek
The One-Class Classification Approach to Data Description and to Models Applicability Domain.
Mol. Informatics, 2010, 581-587
F. Hoonakker, N. Lachiche, A. Varnek and A. Wagner
Condensed Graph of Reaction : considering a chemical reaction as one single pseudo molecule
Proceedings of the 19th International Conference on Inductive Logic Programming (ILP’09).
I. Sushko, S. Novotarskyi, R. Korner, A.K. Pandey, J. Li, P. Gramatica, K. Hansen, T. Schroeter, K.-R. Muller, L. Xi, H. Liu, X. Yao, T.s Oberg, A. Cherkasov, F. Hormozdiari, P. Dao, C. Sahinalp, R. Todeschini, D. Fourches, E. Muratov, A. Tropsha, I. Baskin, D. Horvath, G. Marcou, C. Muller, A. Varnek, V.V. Prokopenko, and I.V. Tetko
Applicability domains for classification problems : benchmarking of distance to models for AMES mutagenicity set.
J. Chem. Inf. Model. , 2010, 50 (12), 2094–2111
F. Ruggiu, G. Marcou, A. Varnek and D. Horvath
ISIDA Property-labeled fragment descriptors
Mol. Informatics, 2010, 29, 855 – 868
G. Marcou, N. Lachiche, L. Brillet, J.-M. Paris and A. Varnek
Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset
Journal of Cheminformatics, 2010, Volume 2, Supplement 1, P30
2009
D. Horvath, G. Marcou and A. Varnek
Predicting the Predictability : A Unified Approach to the Applicability Domain Problem of QSAR Models
J. Chem. Inf. Model., 2009, 49(7), 1762-1776
R. Gozalbes, F. Barbosa, E. Nicolai, D. Horvath and N. Froloff
Development and Validation of a Pharmacophore-Based QSAR Model for the Prediction of CNS Activity
CHEMMEDCHEM, 4(2), 204-209, 2009
A. Varnek, C. Gaudin, G. Marcou, I. Baskin, A.K. Pandey and I.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., 2009, 49(1), 133-144
2008
H. Zhu, D. Fourches, A. Varnek, E. Papa, P. Gramatica, I.V. Tetko, T. Öberg, A. Cherkasov and A. Tropsha
Combinational QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis
J. Chem. Inf. Mod., 2008, 48, 766-784
I.V. Tetko, I. Sushko, A.K. Pandey, H. Zhu, A. Tropsha, E. Papa, T. Öberg, R. Todeschini, D. Fourches and A. Varnek
Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: Focusing on applicability domain and overfitting by variable selection
J. Chem. Inf. Mod., 2008, 48, 1733-1746
A. Varnek, D. Fourches, D. Horvath, O. Klimchuk, C. Gaudin, P. Vayer, V. Solov’ev, F. Hoonakker, I.V. Tetko and G. Marcou
ISIDA - Platform for virtual screening based on fragment and pharmacophoric descriptors
Curr. Comput. Aid. Drug., 2008, 4(3), 191-198
A. Varnek, D. Fourches, N. Kireeva, O. Klimchuk, G. Marcou, A. Tsivadze, V. Solov’ev
Computer-aided design of new metal binders
Radiochim. Acta, 2008, 96(8), 505-511
C. Barillari, G. Marcou and D. Rognan
Hot-spots-guided receptor-based pharmacophores (HS-Pharm) : A knowledge-based approach to identify ligand-anchoring atoms in protein cavities and prioritize structure-based pharmacophores
J. Chem. Inf. Model., 2008, 48(7), 1396-1410
A.A. Tantar, S. Conilleau, B. Parent, N. Melab, L. Brillet, S. Roy, E.G. Talbi and D. Horvath
Docking and biomolecular simulations on computer grids : Status and trends
Curr. Comput. Aid. Drug., 2008, 4(3), 235-249
F. Bonachera and D. Horvath
Fuzzy tricentric pharmacophore fingerprints. 2. application of topological fuzzy pharmacophore triplets in quantitative structure-activity relationships
J. Chem. Inf. Model., 2008, 48(2), 409-425
2007
G.Kostin, A. Borodin, V. Emel`yanov, D. Naumov, A. Virovets, M.-M. Rohmer and A. Varnek
Synthesis and structure of heterometallic compounds of [RuNO(NO2)4OH]2- with triphenilphosphineoxide complexes of Co(II), Ni (II) and Zn(II).
J. Mol. Structure, 2007, 837, 63-71
A. Varnek, N. Kireeva, I.V. Tetko, I.I. Baskin and V.P. Solov'ev
Exhaustive QSPR studies of large diverse set of ionic liquids: how accurately can we predict the melting point?
J. Chem. Inf. Mod., 2007, 47, 1111-1122
A. Varnek, D. Fourches, V. Solov'ev, O. Klimchuk, A. Ouadi and I. Billard
Successful « In Silico » Design of New Efficient Uranyl Binders
J. Solv. Extr. Ion Exch., 2007, 25, N°4, 433-462
D. Horvath, F. Bonachera , V. Solov'ev , C. Gaudin and A. Varnek
Stochastic versus Stepwise Strategies for Quantitative Structure-Activity Relationship Generation - How much effort may the mining for successful QSAR models take?
J. Chem. Inf. Mod., 2007,47 (3), 927-939
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, 25, 1-26
C. Podlipnik, I. Velter, B. La Ferla, G. Marcou, L. Belvisi, F. Nicotra and A. Bernardi
First round of a focused library of cholera toxin inhibitors Record contains structures
Carbohyd. Res., 2007, 342(12-13), 1651-1660
G. Marcou and D. Rognan
Optimizing fragment and scaffold docking by use of molecular interaction fingerprints
J. Chem. Inf. Model., 2007, 47(1), 195-207
X. Hanoulle, A. Melchior, N. Sibille, B. Parent, A. Denys, J.-M. Wieruszeski, D. Horvath, F. Allain, G. Lippens and I. Landrieu
Structural and functional characterization of the interaction between cyclophilin B and a heparin-derived oligosaccharide
J. Biol. Chem., 2007, 282(47), 34148-34158
B. Parent, A. Kokosy and D. Horvath
Optimized evolutionary strategies in conformational sampling
Soft Comput., 2007, 11(1), 63-79
2006
A.R. Katritzky, M. Kuanar, S. Slavov, D.A. Dobchev, D.C. Fara, M. Karelson, W.E. Acree Jr., V.P. Solov’ev and A. Varnek
Correlation of Blood : Brain Barrier Permeation Using Structural Descriptors.
Bioorgan. Med. Chem., 2006, 14, 4888-4917
S. Mari, F.J. Canada, J. Jimenez-Barbero, A. Bernardi, G. Marcou, I. Motto, I. Velter, F. Nicotra and B. La Ferla
Synthesis and conformational analysis of galactose-derived bicyclic scaffolds Record contains structures
Eur. J. Org. Chem., 2006, 13, 2925-2933
A.R. Katritzky, D.A. Dobchev, D.C. Fara, E. Hür, K. Tämm, L. Kurunczi, M. Karelson, V.P. Solov’ev and A. Varnek
Skin Permeation Rate as a Function of Chemical Structure.
J. Med. Chem, 2006, 49, 3305-3314
I.V. Tetko, V.P. Solov’ev, A.V. Antonov, X. Yao, J.-P. Doucet, B. Fan, F. Hoonakker, D. Fourches, P. Jost, N. Lachiche and A. 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 and A. A. Varnek
Structure – property modelling of complexation of strontium cation by organic ligands
J. Struct. Chem., 2006, 47, 311-325
F. Bonachera, B. Parent, F. Barbosa, N. Froloff, D. Horvath D
Fuzzy tricentric pharmacophore fingerprints. 1. Topological fuzzy pharmacophore triplets and adapted molecular similarity scoring schemes
J. Chem. Inf. Model,2006, 46(6), 2457-2477
2005
A. Varnek and V.P. Solov’ev
“In silico” design of potential anti-HIV actives using fragment descriptors
Comb. Chem. High. T. Scr., 2005, 8, 403-416.
V. Torgov, G. Kostin, T. Korda, E. Stoyanov, V. Kalchenko, A. Drapailo, O. Kasyan, G. Wipff and 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(6), 781-801.
A.R. Katritzky, M. Kuanar, D.C. Fara, M. Karelson, W.E. Acree, Jr., V.P. Solov’ev and A. Varnek
QSAR Modeling of Blood:Air and Tissue:Air Partition Coefficients Using Theoretical Descriptors
Bio-orga. Med. Chem., 2005, 13(23), 6450-6463.
A. Varnek, D. Fourches, F. Hoonakker and V.P. Solov’ev
Substructural fragments : an universal language to encode reactions, molecular and supramolecular structures
J. Comput. Aid. Mol. Des., 2005, 19, 693-703.
C. Rolland, R. Gozalbes, E. Nicolai, M.F. Paugam, L. Coussy, F. Barbosa, D. Horvath and F. Revah
G-protein-coupled receptor affinity prediction based on the use of a profiling dataset : QSAR design, synthesis, and experimental validation
J. Med. Chem., 2005, 48(21), 6563-6574
R. Gozalbes, C. Rolland, E. Nicolai, M.F. Paugam, L. Coussy, D. Horvath, F. Barbosa, B. Mao, F. Revah and N. Froloff
QSAR strategy and experimental validation for the development of a GPCR focused library
QSAR Comb. Sci., 2005, 24(4), 508-516
2004
A. Varnek, D. Fourches and 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 and A. Varnek
Structure – property modeling of metal binders using molecular fragments.
Russian Chem. Bulletin, 2004, 56(7), 1380-1391
A.Varnek, D.Fourches, V.Solov’ev, D.Fara, A.Turanov and 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, 1365-1382
O. Klimchuk, L. Atamas, S. Miroshnichenko, V. Kalchenko, I. Smirnov, V. Babain, A. Varnek and G. Wipff
New wide rim phosphomethylated calix[4]arenes in extraction of actinides and lanthanides
J. Inclusion Phenom. Macrocyclic Chem., 2004, 49, 47-56
A.R. Katritzky, D.C. Fara, H. Yang, M. Karelson, T. Suzuki, V.P. Solov’ev and A. Varnek
QSPR Modeling of b - Cyclodextrin Complexation Free Energies
J. Chem. Inf. Comp. Sci., 2004, 44, 529-541
B. Mao, R. Gozalbes, F. Barbosa, J. Migeon, S. Rogalski, K. Kamm, E. Wong, C. Costales, W. Shi, N. Froloff, D. Horvath and C. Wu
Modelling cytochrome P450 inhibition using large datasets of in vitro assays for CYP 2D6 and CYP 3A4
Drug Metab. Rev., 2004, 36, 343-343
F. Barbosa and D. Horvath
Molecular similarity and property similarity
Curr. Top. Med. Chem., 2004, 4(6), 589-600
S. Mari, H. Posteri, G. Marcou, D. Potenza, F. Micheli, F.J. Cañada, J.J. Jiménez-Barbero and A. Bernardi
Synthesis, conformational studies and mannosidase stability of a mimic of 1,2-mannobioside.
Eur. J. Org. Chem., 2004, 5119-5125
2003
D. Fourches, V. Solov’ev and 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 and 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
J.C. Migeon, S.L. Rogalski, C.M. Krejsa, D. Horvath, B. Mao, F. Barbosa, S.E. Merrick, M. Mersberg and F. Lakehal
Using large in vitro ADME data sets to predict in vivo properties
Drug Metab. Rev., 2003, 35, 168-168
C.M. Krejsa, D. Horvath, S.L. Rogalski, J.E. Penzotti, B. Mao, F. Barbosa, J.C. Migeon JC
Predicting ADME properties and side effects : The BioPrint approach
Curr. Opin. Drug Di. De., 2003, 6(4), 470-480
D. Horvath and B. Mao
Neighborhood behavior. Fuzzy molecular descriptors and their influence on the relationship between structural similarity and property similarity
QSAR Comb. Sci., 2003, 22(5), 498-509
D. Horvath and C. Jeandenans
Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces - A novel understanding of the molecular similarity principle in the context of multiple receptor binding profiles
J. Chem. Inf. Comp. Sci., 2003, 43(2), 680-690
D. Horvath and C. Jeandenans
Neighborhood Behavior of in silico structural spaces with respect to in vitro activity spaces - A benchmark for Neighborhood Behavior assessment of different in silico similarity metrics
J. Chem. Inf. Comp. Sci., 2003, 43(2), 691-698
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 and 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 and 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 and 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 and 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 and 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 and E. Stoyanov
Complexes of the H5O2+ and H3O+ 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 and, 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.
M. Hamdane, C. Smet, A.V. Sambo, A. Leroy, J.-M. Wieruszeski, P. Delobel, C.A. Maurage, A. Ghestem, R. Wintjens, S. Begard, N. Sergeant, A. Delacourte, D. Horvath, I. Landrieu, G. Lippens and L. Buee
Pin1 - A therapeutic target in Alzheimer neurodegeneration
J. Mol. Neurosci., 2002, 19(3), 275-287
J.E. Penzotti, B. Mao, D. Horvath, J. Migeon, C. Krejsa, D. Porubek
Exploring the relationships between chemical structure, in vitro profiles, and in vivo behavior.
Abstr. Pap. Am. Chem. S., 2002, 223, U349-U349
J. Elezgaray, G. Marcou, Y.H. Sanejouand
Exploring the natural conformational changes of the C-terminal domain of calmodulin
Phys. Rev. E., 2002, 66(3)
2001
A. Varnek , G. Wipff and V.P. Solov’ev
Towards an information system on solvent extraction
J. Solvent Extract. Ion. Exch., 2001, 19(5), 791 - 837
R. Poulain, D. Horvath, B. Bonnet, C. Eckhoff, B. Chapelain, M.C. Bodinier and B. Deprez
From hit to lead. Combining two complementary methods for focused library design. Application to mu opiate ligands Record contains structures
J. Med. Chem., 2001, 44(21), 3378-3390
R. Poulain, D. Horvath, B. Bonnet, C. Eckhoff, B. Chapelain, M.C. Bodinier and B. Deprez
From hit to lead. Analyzing structure-profile relationships Record contains structures
J. Med. Chem., 2001, 44(21), 3391-3401
D. Horvath
Recursive Partitioning analysis of mu-opiate receptor high throughput screening results
SAR QSAR Environ. Res., 2001, 12(1-2), 181-212
J. Elezgaray, G. Marcou and Y.H. Sanejouand
Coupling overall rotations with modal dynamics Context Sensitive Links
Theor. Chem. Acc., 2001, 106(1-2), 62-68
2000
A. Varnek, B. Dietrich, G. Wipff, J.-M. Lehn and E.V. Boldyreva
SUPRAMOLECULAR CHEMISTRY: computer assisted instruction in undergraduate and graduate chemistry courses
J. Chem. Educat., 2000, 77, 222-226
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.
EURADWASTE 1999 "Radioactive Waste Management. Strategies and Issues ", 2000, p. 519-522, 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.
EURADWASTE 1999 "Radioactive Waste Management. Strategies and Issues ", 2000, p. 523-526, Luxembourg. European Communities.
S. Meyer, R. Louis, B. Metz, Y. Agnus, A. Varnek and 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 and G. Wipff
Modelling of Ion Complexation and Extraction of Organic Molecules Using Substructural Molecular Fragments
Chem. Inf. Comp. Sci., 2000, 40, 847-858
A. Varnek, T. Volkova, O.M. Petrukhin and G. Wipff
Switching of Ba2+/Ca2+ into Ba2+/Ca2+ Potentiometric Selectivities of Podlands with Phosphoryl-Containing Terminal Groups. A Molecular Modelling Study.
J. Incl. Phenom. 2000, 37, 407-421
D. Horvath and C. Jeandenans
Molecular similarity and virtual screening. In silico methods to retrieve active analogs in the context of discovering therapeutic compounds
Actual. Chimique, 2000, 9, 64-67
1999
A. Varnek and G. Wipff
Molecular Modelling in Solvent Extraction: Ionophores in Pure Solutions and at the Liquid/Liquid Interface
J. Solvent Extract. Ion. Exch., 1999, 17(6), 1493-1505
A.Y. Nazarenko, J.D. Lamb, V.E. Baulin, T. Volkova, A. Varnek and G. Wipff
Solvent extraction of Metal Ion Picrates with Phosphine Oxide Podands
J. Solvent Extract. Ion. Exch., 1999, 17, 495-523
A. Varnek, G. Wipff, A. Bilyk and J. Harrowfield
Molecular Dynamics and Free Energy Perturbation Studies of Ca2+/Sr2+ Complexation Selectivities of the Macrocyclic Ionophores DOTA and TETA in Water.
J. Chem. Soc., Dalton Trans, 1999, 23, 4155.
J.R.C. Garry, M.C. Towner, A.J. Ball, J.C. Zarnecki and G Marcou
The effect of ambient pressure and impactor geometry on low speed penetration of unconsolidated materials,
Adv. Space. Res., 1999, 23 (7), 1229-1234
Patents
F. Hoonakker, A. Varnek and A. Wagner
A computer based method for calculate similarity between two reactions based on the concept of Condensed Graph of Reactions.
US 11/779 255, PCT/IB2008/052851 from 17.07.2008
Monograph
A.Yu.Tsivadze, A.A.Varnek and V.E.Khutorsky
Coordination Compounds of Metals with Crown-Ligands (Russ), 1991, Nauka Publ. House, Moscow, 396 pp.
Edited Books
"Tutorials in Chemoinformatics", A. Varnek (Ed), WILEY, 2017
"Chemoinformatics Approaches to Virtual Screening", A. Varnek and A. Tropsha, Eds., RSC Publishing, 2008
Text Books
I.I. Baskin, T.I. Madzhidov and A.A. Varnek
Introduction into Chemoinformatics. Part 6. Chemical space and virtual screening (Russ)
University of Kazan, Kazan, 2019, 238 pp., ISBN 978-5-00130-174-5
I.I. Baskin, T.I. Madzhidov and A.A. Varnek
Introduction into Chemoinformatics. Part 5. Informatics of Chemical Reactions (Russ)
University of Kazan, Kazan, 2017, 224 pp., ISBN 978-5-00019-907-7
I.I. Baskin, T.I. Madzhidov and A.A. Varnek
Introduction into Chemoinformatics. Machine-Learning Methods (Russ)
University of Kazan, Kazan, 2016, 302 pp., ISBN 978-5-00019-442-3
I.I. Baskin, T.I. Madzhidov and A.A. Varnek
Introduction into Chemoinformatics. “Structure-Property” modeling, (Russ)
University of Kazan, Kazan, 2015, 302 pp., ISBN 978-5-00019-442-3
T.I. Madzhidov, I.I. Baskin, and A.A. Varnek
Introduction into Chemoinformatics. Chemical Databases, (Russ)
University of Kazan, Kazan, 2015, 185 pp., ISBN 978-5-00019-429-4
T.I. Madzhidov, I.I. Baskin, I.A. Antipin and A.A. Varnek
Introduction into Chemoinformatics. Computer representation of chemical structures, (Russ)
University of Kazan, Kazan, 2013, 174 pp., ISBN 978-5-00019-131-6
Book Chapters
D. Horvath, G. Marcou and A. Varnek
Generative Topographic Mapping Approach to chemical space analysis
In "Challenges and advances in Computational Chemistry and Physics. v24, Advances in QSAR Modeling", 2017, 167-199
H.A. Gaspar, I.I. Baskin and A. Varnek
Visualize a Multidimensional Descriptor Space
In "Frontiers in Molecular Design and Chemical Information Science", 2016, ACS series book, 243-267
H.A. Gaspar, P. Sidorov, D. Horvath, I.I. Baskin, G. Marcou and A. Varnek
Generative Topographic Mapping Approach to Chemical Space Analysis
In "Frontiers in Molecular Design and Chemical Information Science", 2016, ACS series book, 212-241
G. Marcou and I.I. Baskin
Using Chemoinformatics Tools from R
In "Data Mining in Drug Discovery", 2014, Edited by Hoffmann RD; Gohier A; Pospisil P, Wiley-VCH, 179-208
I.I. Baskin and A. Varnek
Building a chemical space based on fragment descriptors
In "Advances in Combinatorial Chemistry & High Throughput Screening", 2014 Bentham Science Publishers, Rathnam Chaguturu, Ed., pp.36-59, ISBN: 978-1-60805-746-7
A. Varnek
Fragment Descriptors in Structure-Property Modeling and Virtual Screening.
In "Methods in molecular biology" (Clifton, N.J.) 2011, Vol:672, 213-43
A. Varnek
Fragment Descriptors in Structure-Property Modeling and Virtual Screening.
In "Chemoinformatics and Computational Chemical Biology", 2010, J. Bajorath, Ed., Springer
A. Varnek and V. Solov’ev
Quantitative Structure-Property Relationships in Solvent Extraction and Complexation of Metals.
In “Ion Exchange and Solvent Extraction”, 2009, Vol. 19, B. A. Moyer and A. K. Sengupta, Eds., Taylor and Francis : Philadelphia
I.I. Baskin and A. Varnek
Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening.
In “Chemoinformatics Approaches to Virtual Screening”, 2008, A. Varnek and A. Tropsha, Eds., RSC Publishing