QSAR without borders
Muratov, Eugene N, Bajorath, Jürgen, Sheridan, Robert P, Tetko, Igor V, Filimonov, Dmitry, Poroikov, Vladimir, Oprea, Tudor I, Baskin, Igor I, Varnek, Alexandre, Roitberg, Adrian, Isayev, Olexandr, Curtalolo, Stefano, Fourches, Denis, Cohen, Yoram, Aspuru-Guzik, Alan, Winkler, David A, Agrafiotis, Dimitris, Cherkasov, Artem, Tropsha, Alexander
Published in Chemical Society reviews (07.06.2020)
Published in Chemical Society reviews (07.06.2020)
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Journal Article
Discovery of novel chemical reactions by deep generative recurrent neural network
Bort, William, Baskin, Igor I., Gimadiev, Timur, Mukanov, Artem, Nugmanov, Ramil, Sidorov, Pavel, Marcou, Gilles, Horvath, Dragos, Klimchuk, Olga, Madzhidov, Timur, Varnek, Alexandre
Published in Scientific reports (04.02.2021)
Published in Scientific reports (04.02.2021)
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Journal Article
Application of the mol2vec Technology to Large‐size Data Visualization and Analysis
Shibayama, Shojiro, Marcou, Gilles, Horvath, Dragos, Baskin, Igor I., Funatsu, Kimito, Varnek, Alexandre
Published in Molecular informatics (01.06.2020)
Published in Molecular informatics (01.06.2020)
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Journal Article
Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria
Glavatskikh, Marta, Madzhidov, Timur, Baskin, Igor I., Horvath, Dragos, Nugmanov, Ramil, Gimadiev, Timur, Marcou, Gilles, Varnek, Alexandre
Published in Molecular informatics (01.09.2018)
Published in Molecular informatics (01.09.2018)
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Journal Article
The One-Class Classification Approach to Data Description and to Models Applicability Domain
Baskin, Igor I., Kireeva, Natalia, Varnek, Alexandre
Published in Molecular informatics (17.09.2010)
Published in Molecular informatics (17.09.2010)
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Journal Article
Transductive Support Vector Machines: Promising Approach to Model Small and Unbalanced Datasets
Kondratovich, Evgeny, Baskin, Igor I., Varnek, Alexandre
Published in Molecular informatics (01.03.2013)
Published in Molecular informatics (01.03.2013)
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Journal Article
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping
Sattarov, Boris, Baskin, Igor I, Horvath, Dragos, Marcou, Gilles, Bjerrum, Esben Jannik, Varnek, Alexandre
Published in Journal of chemical information and modeling (25.03.2019)
Published in Journal of chemical information and modeling (25.03.2019)
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Journal Article
A renaissance of neural networks in drug discovery
Baskin, Igor I, Winkler, David, Tetko, Igor V
Published in Expert opinion on drug discovery (02.08.2016)
Published in Expert opinion on drug discovery (02.08.2016)
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Journal Article
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach
Zankov, Dmitry V, Matveieva, Mariia, Nikonenko, Aleksandra V, Nugmanov, Ramil I, Baskin, Igor I, Varnek, Alexandre, Polishchuk, Pavel, Madzhidov, Timur I
Published in Journal of chemical information and modeling (25.10.2021)
Published in Journal of chemical information and modeling (25.10.2021)
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Journal Article
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
Sushko, Iurii, Novotarskyi, Sergii, Körner, Robert, Pandey, Anil Kumar, Rupp, Matthias, Teetz, Wolfram, Brandmaier, Stefan, Abdelaziz, Ahmed, Prokopenko, Volodymyr V., Tanchuk, Vsevolod Y., Todeschini, Roberto, Varnek, Alexandre, Marcou, Gilles, Ertl, Peter, Potemkin, Vladimir, Grishina, Maria, Gasteiger, Johann, Schwab, Christof, Baskin, Igor I., Palyulin, Vladimir A., Radchenko, Eugene V., Welsh, William J., Kholodovych, Vladyslav, Chekmarev, Dmitriy, Cherkasov, Artem, Aires-de-Sousa, Joao, Zhang, Qing-You, Bender, Andreas, Nigsch, Florian, Patiny, Luc, Williams, Antony, Tkachenko, Valery, Tetko, Igor V.
Published in Journal of computer-aided molecular design (01.06.2011)
Published in Journal of computer-aided molecular design (01.06.2011)
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Journal Article
Parallel Generative Topographic Mapping: An Efficient Approach for Big Data Handling
Lin, Arkadii, Baskin, Igor I., Marcou, Gilles, Horvath, Dragos, Beck, Bernd, Varnek, Alexandre
Published in Molecular informatics (01.12.2020)
Published in Molecular informatics (01.12.2020)
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Journal Article
QSAR Modeling: Where Have You Been? Where Are You Going To?
Cherkasov, Artem, Muratov, Eugene N, Fourches, Denis, Varnek, Alexandre, Baskin, Igor I, Cronin, Mark, Dearden, John, Gramatica, Paola, Martin, Yvonne C, Todeschini, Roberto, Consonni, Viviana, Kuz’min, Victor E, Cramer, Richard, Benigni, Romualdo, Yang, Chihae, Rathman, James, Terfloth, Lothar, Gasteiger, Johann, Richard, Ann, Tropsha, Alexander
Published in Journal of medicinal chemistry (26.06.2014)
Published in Journal of medicinal chemistry (26.06.2014)
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