Igor V. Tetko

Publication Activity (10 Years)

Years Active: 1994-2024
Publications (10 Years): 24

Top Topics

Optimization Process

Similarity Searching

Highly Efficient

Top Venues

J. Cheminformatics

J. Chem. Inf. Model.

ICANN (Workshop)

Publications

Peter B. R. Hartog, Fabian Krüger, Samuel Genheden, Igor V. Tetko
Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition. J. Cheminformatics 16 (1) (2024)
Igor V. Tetko, Ruud van Deursen, Guillaume Godin
Be aware of overfitting by hyperparameter optimization! CoRR (2024)
Varvara Voinarovska, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, Igor V. Tetko
When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges. J. Chem. Inf. Model. 64 (1) (2024)
Paula Torren-Peraire, Alan Kai Hassen, Samuel Genheden, Jonas Verhoeven, Djork-Arne Clevert, Mike Preuss, Igor V. Tetko
Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning. CoRR (2023)
Zhonghua Xia, Pavel Karpov, Grzegorz M. Popowicz, Michael Sattler, Igor V. Tetko
What Features of Ligands Are Relevant to the Opening of Cryptic Pockets in Drug Targets? Informatics 9 (1) (2022)
Alan Kai Hassen, Paula Torren-Peraire, Samuel Genheden, Jonas Verhoeven, Mike Preuss, Igor V. Tetko
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction. CoRR (2022)
Zhonghua Xia, Pavel Karpov, Grzegorz Popowicz, Igor V. Tetko
Focused Library Generator: case of Mdmx inhibitors. J. Comput. Aided Mol. Des. 34 (7) (2020)
Igor V. Tetko, Ola Engkvist
From Big Data to Artificial Intelligence: chemoinformatics meets new challenges. J. Cheminformatics 12 (1) (2020)
Pavel Karpov, Guillaume Godin, Igor V. Tetko
Transformer-CNN: Swiss knife for QSAR modeling and interpretation. J. Cheminformatics 12 (1) (2020)
Ctibor Skuta, Isidro Cortes-Ciriano, Wim Dehaen, Pavel Kríz, Gerard J. P. van Westen, Igor V. Tetko, Andreas Bender, Daniel Svozil
QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping. J. Cheminformatics 12 (1) (2020)
Ruud van Deursen, Igor V. Tetko, Guillaume Godin
Beyond Chemical 1D knowledge using Transformers. CoRR (2020)
Igor V. Tetko, Alexander Tropsha
Joint Virtual Special Issue on Computational Toxicology. J. Chem. Inf. Model. 60 (3) (2020)
Igor V. Tetko, Pavel Karpov, Ruud van Deursen, Guillaume Godin
Augmented Transformer Achieves 97% and 85% for Top5 Prediction of Direct and Classical Retro-Synthesis. CoRR (2020)
Ruud van Deursen, Peter Ertl, Igor V. Tetko, Guillaume Godin
GEN: highly efficient SMILES explorer using autodidactic generative examination networks. J. Cheminformatics 12 (1) (2020)
Ruud van Deursen, Peter Ertl, Igor V. Tetko, Guillaume Godin
GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks. CoRR (2019)
Fabio Capela, Vincent Nouchi, Ruud van Deursen, Igor V. Tetko, Guillaume Godin
Multitask Learning On Graph Neural Networks Applied To Molecular Property Predictions. CoRR (2019)
Pavel Karpov, Guillaume Godin, Igor V. Tetko
Transformer-CNN: Fast and Reliable tool for QSAR. CoRR (2019)
Igor V. Tetko, Pavel Karpov, Eric Bruno, Talia B. Kimber, Guillaume Godin
Augmentation Is What You Need! ICANN (Workshop) (2019)
Pavel Karpov, Guillaume Godin, Igor V. Tetko
A Transformer Model for Retrosynthesis. ICANN (Workshop) (2019)
Sergey Sosnin, Dmitry Karlov, Igor V. Tetko, Maxim V. Fedorov
Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space. J. Chem. Inf. Model. 59 (3) (2019)
Dipan Ghosh, Igor V. Tetko, Bert Klebl, Peter Nussbaumer, Uwe Koch
Analysis and Modelling of False Positives in GPCR Assays. ICANN (Workshop) (2019)
Talia B. Kimber, Sebastian Engelke, Igor V. Tetko, Eric Bruno, Guillaume Godin
Synergy Effect between Convolutional Neural Networks and the Multiplicity of SMILES for Improvement of Molecular Prediction. CoRR (2018)
Dipan Ghosh, Uwe Koch, Kamyar Hadian, Michael Sattler, Igor V. Tetko
Luciferase Advisor: High-Accuracy Model To Flag False Positive Hits in Luciferase HTS Assays. J. Chem. Inf. Model. 58 (5) (2018)
Igor V. Tetko, Daniel M. Lowe, Antony J. Williams
The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS. J. Cheminformatics 8 (1) (2016)
Yurii Sushko, Sergii Novotarskyi, Robert Körner, Joachim Vogt, Ahmed Abdelaziz, Igor V. Tetko
Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process. J. Cheminformatics 6 (1) (2014)
Igor V. Tetko, Yurii Sushko, Sergii Novotarskyi, Luc Patiny, Ivan Kondratov, Alexander E. Petrenko, Larisa Charochkina, Abdullah M. Asiri
How Accurately Can We Predict the Melting Points of Drug-like Compounds? J. Chem. Inf. Model. 54 (12) (2014)
Ahmed Abdelaziz, Alexander Safanyaev, Vladimir A. Palyulin, Igor V. Tetko
Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators. J. Cheminformatics 5 (S-1) (2013)
Ioana Oprisiu, Sergii Novotarskyi, Igor V. Tetko
Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM). J. Cheminformatics 5 (2013)
Sergii Novotarskyi, Iurii Sushko, Robert Körner, Igor V. Tetko
Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms. J. Cheminformatics 5 (S-1) (2013)
Igor V. Tetko, Sergii Novotarskyi, Iurii Sushko, Vladimir Ivanov, Alexander E. Petrenko, Reiner Dieden, Florence Lebon, Benoît Mathieu
Development of Dimethyl Sulfoxide Solubility Models Using 163 000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions. J. Chem. Inf. Model. 53 (8) (2013)
Iurii Sushko, Elena Salmina, Vladimir Potemkin, Gennadiy Poda, Igor V. Tetko
ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions. J. Chem. Inf. Model. 52 (8) (2012)
Ahmed Abdelaziz, Iurii Sushko, Wolfram Teetz, Robert Körner, Sergii Novotarskyi, Igor V. Tetko
QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework "OCHEM". J. Cheminformatics 4 (S-1) (2012)
Igor V. Tetko
The perspectives of computational chemistry modeling. J. Comput. Aided Mol. Des. 26 (1) (2012)
Stefan Brandmaier, Ullrika Sahlin, Igor V. Tetko, Tomas Öberg
PLS-Optimal: A Stepwise D-Optimal Design Based on Latent Variables. J. Chem. Inf. Model. 52 (4) (2012)
Robert Körner, Iurii Sushko, Sergii Novotarskyi, Igor V. Tetko
prediction. J. Cheminformatics 4 (S-1) (2012)
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 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) (2011)
Sergii Novotarskyi, Iurii Sushko, Robert Körner, Anil Kumar Pandey, Igor V. Tetko
A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition. J. Chem. Inf. Model. 51 (6) (2011)
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 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) (2011)
Sergii Novotarskyi, Iurii Sushko, Robert Körner, Anil Kumar Pandey, Matthias Rupp, Volodymyr V. Prokopenko, Igor V. Tetko
OCHEM - on-line CHEmical database & modeling environment. J. Cheminformatics 2 (S-1) (2010)
Iurii Sushko, Sergii Novotarskyi, Anil Kumar Pandey, Robert Körner, Igor V. Tetko
Applicability domain for classification problems. J. Cheminformatics 2 (S-1) (2010)
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) (2010)
Sergii Novotarskyi, Iurii Sushko, Robert Körner, Anil Kumar Pandey, Igor V. Tetko
Classification of CYP450 1A2 inhibitors using PubChem data. J. Cheminformatics 2 (S-1) (2010)
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) (2009)
Dimitrij Surmeli, Oliver Ratmann, Hans-Werner Mewes, Igor V. Tetko
FunCat functional inference with belief propagation and feature integration. Comput. Biol. Chem. 32 (5) (2008)
Igor V. Tetko, Iurii Sushko, Anil Kumar Pandey, Hao Zhu, Alexander Tropsha, Ester Papa, Tomas Öberg, Roberto Todeschini, Denis Fourches, Alexandre Varnek
Focusing on Applicability Domain and Overfitting by Variable Selection. J. Chem. Inf. Model. 48 (9) (2008)
Igor V. Tetko, Igor V. Rodchenkov, Mathias C. Walter, Thomas Rattei, Hans-Werner Mewes
Beyond the "best" match: machine learning annotation of protein sequences by integration of different sources of information. Bioinform. 24 (5) (2008)
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) (2008)
Alexandre Varnek, Natalia 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) (2007)
Igor V. Tetko, Georg Haberer, Stephen Rudd, Blake C. Meyers, Hans-Werner Mewes, Klaus F. X. Mayer
. PLoS Comput. Biol. 2 (6) (2006)
Andreas Ruepp, Octave Noubibou Doudieu, Jos van den Oever, Barbara Brauner, Irmtraud Dunger-Kaltenbach, Gisela Fobo, Goar Frishman, Corinna Montrone, Christine Skornia, Steffi Wanka, Thomas Rattei, Philipp Pagel, M. Louise Riley, Dmitrij Frishman, Dimitrij Surmeli, Igor V. Tetko, Matthias Oesterheld, Volker Stümpflen, Hans-Werner Mewes
The Mouse Functional Genome Database (MfunGD): functional annotation of proteins in the light of their cellular context. Nucleic Acids Res. 34 (Database-Issue) (2006)
Igor V. Tetko, Georg Haberer, Stephen Rudd, Blake C. Meyers, Hans-Werner Mewes, Klaus F. X. Mayer
. PLoS Comput. Biol. 2 (3) (2006)
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) (2006)
Caroline C. Friedel, Katharina H. V. Jahn, Selina Sommer, Stephen Rudd, Hans-Werner Mewes, Igor V. Tetko
Support vector machines for separation of mixed plant?Cpathogen EST collections based on codon usage. Bioinform. 21 (8) (2005)
Igor V. Tetko, Barbara Brauner, Irmtraud Dunger-Kaltenbach, Goar Frishman, Corinna Montrone, Gisela Fobo, Andreas Ruepp, Alexey V. Antonov, Dimitrij Surmeli, Hans-Werner Mewes
MIPS bacterial genomes functional annotation benchmark dataset. Bioinform. 21 (10) (2005)
Igor V. Tetko, Ruben Abagyan, Tudor I. Oprea
Surrogate data - a secure way to share corporate data. J. Comput. Aided Mol. Des. 19 (9-10) (2005)
Alexey V. Antonov, Igor V. Tetko, Denis Kosykh, Dimitrij Surmeli, Hans-Werner Mewes
Exploiting scale-free information from expression data for cancer classification. German Conference on Bioinformatics (2005)
Yu Wang, Igor V. Tetko, Mark A. Hall, Eibe Frank, Axel Facius, Klaus F. X. Mayer, Hans-Werner Mewes
Gene selection from microarray data for cancer classification - a machine learning approach. Comput. Biol. Chem. 29 (1) (2005)
Igor V. Tetko, Axel Facius, Andreas Ruepp, Hans-Werner Mewes
Super paramagnetic clustering of protein sequences. BMC Bioinform. 6 (2005)
Alexey V. Antonov, Igor V. Tetko, Denis Kosykh, Dimitrij Surmeli, Hans-Werner Mewes
Exploiting scale-free information from expression data for cancer classification. Comput. Biol. Chem. 29 (4) (2005)
Stephen Rudd, Igor V. Tetko
Éclair - a web service for unravelling species origin of sequences sampled from mixed host interfaces. Nucleic Acids Res. 33 (Web-Server-Issue) (2005)
Igor V. Tetko, Johann Gasteiger, Roberto Todeschini, Andrea Mauri, David J. Livingstone, Peter Ertl, Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov, Alexander S. Makarenko, Vsevolod Yu. Tanchuk, Volodymyr V. Prokopenko
Virtual Computational Chemistry Laboratory - Design and Description. J. Comput. Aided Mol. Des. 19 (6) (2005)
Alexey V. Antonov, Igor V. Tetko, Volodymyr V. Prokopenko, Denis Kosykh, Hans-Werner Mewes
A web portal for classification of expression data using maximal margin linear programming. Bioinform. 20 (17) (2004)
Alexey V. Antonov, Igor V. Tetko, Michael T. Mader, Jan Budczies, Hans-Werner Mewes
Optimization models for cancer classification: extracting gene interaction information from microarray expression data. Bioinform. 20 (5) (2004)
Alexey V. Antonov, Igor V. Tetko, Michael T. Mader, Jan Budczies, Hans-Werner Mewes
Exploiting gene interaction information from microarray expression data for cancer classification. German Conference on Bioinformatics (2003)
Igor V. Tetko, Vsevolod Yu. Tanchuk
Application of Associative Neural Networks for Prediction of Lipophilicity in ALOGPS 2.1 Program. J. Chem. Inf. Comput. Sci. 42 (5) (2002)
Igor V. Tetko
Neural Network Studies, 4. Introduction to Associative Neural Networks. J. Chem. Inf. Comput. Sci. 42 (3) (2002)
Igor V. Tetko
Associative Neural Network. Neural Process. Lett. 16 (2) (2002)
Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, Alessandro E. P. Villa
Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices. J. Chem. Inf. Comput. Sci. 41 (6) (2001)
Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, Alessandro E. P. Villa
Internet Software for the Calculation of the Lipophilicity and Aqueous Solubility of Chemical Compounds. J. Chem. Inf. Comput. Sci. 41 (2) (2001)
Igor V. Tetko, Vsevolod Yu. Tanchuk, Alessandro E. P. Villa
Prediction of n-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices. J. Chem. Inf. Comput. Sci. 41 (5) (2001)
Alessandro E. P. Villa, Igor V. Tetko, Javier Iglesias
Computer assisted neurophysiological analysis of cell assemblies activity. Neurocomputing (2001)
Igor V. Tetko, Alessandro E. P. Villa
Pattern grouping algorithm and de-convolution filtering of non-stationary correlated Poisson processes. Neurocomputing (2001)
Jarmo J. Huuskonen, David J. Livingstone, Igor V. Tetko
Neural Network Modeling for Estimation of Partition Coefficient Based on Atom-Type Electrotopological State Indices. J. Chem. Inf. Comput. Sci. 40 (4) (2000)
Vasyl V. Kovalishyn, Igor V. Tetko, Alexander I. Luik, Vladyslav V. Kholodovych, Alessandro E. P. Villa, David J. Livingstone
Neural Network Studies. 3. Variable Selection in the Cascade-Correlation Learning Architecture. J. Chem. Inf. Comput. Sci. 38 (4) (1998)
Luc Jeandenans, Michel Gautero, François Grize, Igor V. Tetko, Alessandro E. P. Villa
Computer assisted neurophysiology by a distributed JAVA program. HCC (1998)
Igor V. Tetko, Alessandro E. P. Villa, Tatyana I. Aksenova, Walter L. Zielinski, James Brower, Elizabeth R. Collantes, William J. Welsh
Application of a Pruning Algorithm To Optimize Artificial Neural Networks for Pharmaceutical Fingerprinting. J. Chem. Inf. Comput. Sci. 38 (4) (1998)
Igor V. Tetko, Alessandro E. P. Villa
An Efficient Partition of Training Data Set Improves Speed and Accuracy of Cascade-correlation Algorithm. Neural Process. Lett. 6 (1-2) (1997)
Igor V. Tetko, Alessandro E. P. Villa
Efficient Partition of Learning Data Sets for Neural Network Training. Neural Networks 10 (8) (1997)
Igor V. Tetko, Alessandro E. P. Villa
Fast combinatorial methods to estimate the probability of complex temporal patterns of spikes. Biol. Cybern. 76 (5) (1997)
Igor V. Tetko, Alessandro E. P. Villa
An Enhancement of Generalization Ability in Cascade Correlation Algorithm by Avoidance of Overfitting/Overtraining Problem. Neural Process. Lett. 6 (1-2) (1997)
David J. Livingstone, David T. Manallack, Igor V. Tetko
Data modelling with neural networks: Advantages and limitations. J. Comput. Aided Mol. Des. 11 (2) (1997)
Igor V. Tetko, Alessandro E. P. Villa
A Comparative Study of Pattern Detection Algorithm and Dynamical System Approach Using Simulated Spike Trains. ICANN (1997)
Igor V. Tetko, Alessandro E. P. Villa, David J. Livingstone
Neural Network Studies, 2. Variable Selection. J. Chem. Inf. Comput. Sci. 36 (4) (1996)
Igor V. Tetko, David J. Livingstone, Alexander I. Luik
Neural network studies, 1. Comparison of overfitting and overtraining. J. Chem. Inf. Comput. Sci. 35 (5) (1995)
Igor V. Tetko, Alexander I. Luik
Input Parameters' estimation via neural networks. ESANN (1994)
Igor V. Tetko, Vsevolod Yu. Tanchuk, Alexander I. Luik
Evaluation of potential HIV-1 reverse transcriptase inhibitors by artificial neural networks. CBMS (1994)