QSAR without borders von 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

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De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping von Sattarov, Boris, Baskin, Igor I, Horvath, Dragos, Marcou, Gilles, Bjerrum, Esben Jannik, Varnek, Alexandre

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Machine Learning Methods in Computational Toxicology von Baskin, Igor I.

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Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis? von Varnek, Alexandre, Baskin, Igor

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Discovery of novel chemical reactions by deep generative recurrent neural network von Bort, William, Baskin, Igor I., Gimadiev, Timur, Mukanov, Artem, Nugmanov, Ramil, Sidorov, Pavel, Marcou, Gilles, Horvath, Dragos, Klimchuk, Olga, Madzhidov, Timur, Varnek, Alexandre

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Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions von Rakhimbekova, Assima, Madzhidov, Timur, Nugmanov, Ramil, Gimadiev, Timur R., Baskin, Igor I., Varnek, Alexandre

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Chemoinformatics as a Theoretical Chemistry Discipline von Varnek, Alexandre, Baskin, Igor I.

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Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge von Gaspar, Héléna A, Baskin, Igor I, Marcou, Gilles, Horvath, Dragos, Varnek, Alexandre

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Parallel Generative Topographic Mapping: An Efficient Approach for Big Data Handling von Lin, Arkadii, Baskin, Igor I., Marcou, Gilles, Horvath, Dragos, Beck, Bernd, Varnek, Alexandre

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Artificial intelligence in synthetic chemistry: achievements and prospects von Baskin, Igor I., Madzhidov, Timur I., Antipin, Igor S., Varnek, Alexandre A.

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Application of the mol2vec Technology to Large‐size Data Visualization and Analysis von Shibayama, Shojiro, Marcou, Gilles, Horvath, Dragos, Baskin, Igor I., Funatsu, Kimito, Varnek, Alexandre

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QSAR Modeling: Where Have You Been? Where Are You Going To? von 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

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Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information von 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.

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Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria von Glavatskikh, Marta, Madzhidov, Timur, Baskin, Igor I., Horvath, Dragos, Nugmanov, Ramil, Gimadiev, Timur, Marcou, Gilles, Varnek, Alexandre

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QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach von Zankov, Dmitry V, Matveieva, Mariia, Nikonenko, Aleksandra V, Nugmanov, Ramil I, Baskin, Igor I, Varnek, Alexandre, Polishchuk, Pavel, Madzhidov, Timur I

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Stargate GTM: Bridging Descriptor and Activity Spaces von Gaspar, Héléna A, Baskin, Igor I, Marcou, Gilles, Horvath, Dragos, Varnek, Alexandre

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Conjugated Quantitative Structure–Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules von Zankov, Dmitry V, Madzhidov, Timur I, Rakhimbekova, Assima, Gimadiev, Timur R, Nugmanov, Ramil I, Kazymova, Marina A, Baskin, Igor I, Varnek, Alexandre

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Predicting Ligand Binding Modes from Neural Networks Trained on Protein–Ligand Interaction Fingerprints von Chupakhin, Vladimir, Marcou, Gilles, Baskin, Igor, Varnek, Alexandre, Rognan, Didier

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set von Sushko, Iurii, Novotarskyi, Sergii, Körner, Robert, Pandey, Anil Kumar, Cherkasov, Artem, Li, Jiazhong, Gramatica, Paola, Hansen, Katja, Schroeter, Timon, Müller, Klaus-Robert, Xi, Lili, Liu, Huanxiang, Yao, Xiaojun, Öberg, Tomas, Hormozdiari, Farhad, Dao, Phuong, Sahinalp, Cenk, Todeschini, Roberto, Polishchuk, Pavel, Artemenko, Anatoliy, Kuz’min, Victor, Martin, Todd M, Young, Douglas M, Fourches, Denis, Muratov, Eugene, Tropsha, Alexander, Baskin, Igor, Horvath, Dragos, Marcou, Gilles, Muller, Christophe, Varnek, Alexander, Prokopenko, Volodymyr V, Tetko, Igor V

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The One-Class Classification Approach to Data Description and to Models Applicability Domain von Baskin, Igor I., Kireeva, Natalia, Varnek, Alexandre

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