Igor V. Tetko
Orcid: 0000-0002-6855-0012
According to our database1,
Igor V. Tetko
authored at least 85 papers
between 1994 and 2024.
Collaborative distances:
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Bibliography
2024
Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition.
J. Cheminformatics, December, 2024
When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges.
J. Chem. Inf. Model., January, 2024
2023
CoRR, 2023
2022
What Features of Ligands Are Relevant to the Opening of Cryptic Pockets in Drug Targets?
Informatics, 2022
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction.
CoRR, 2022
2020
J. Cheminformatics, 2020
QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping.
J. Cheminformatics, 2020
J. Cheminformatics, 2020
GEN: highly efficient SMILES explorer using autodidactic generative examination networks.
J. Cheminformatics, 2020
Augmented Transformer Achieves 97% and 85% for Top5 Prediction of Direct and Classical Retro-Synthesis.
CoRR, 2020
2019
J. Chem. Inf. Model., 2019
Multitask Learning On Graph Neural Networks Applied To Molecular Property Predictions.
CoRR, 2019
Proceedings of the Artificial Neural Networks and Machine Learning - ICANN 2019 - 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17-19, 2019, Proceedings, 2019
Proceedings of the Artificial Neural Networks and Machine Learning - ICANN 2019 - 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17-19, 2019, Proceedings, 2019
Proceedings of the Artificial Neural Networks and Machine Learning - ICANN 2019 - 28th International Conference on Artificial Neural Networks, Munich, Germany, September 17-19, 2019, Proceedings, 2019
2018
Luciferase Advisor: High-Accuracy Model To Flag False Positive Hits in Luciferase HTS Assays.
J. Chem. Inf. Model., 2018
Synergy Effect between Convolutional Neural Networks and the Multiplicity of SMILES for Improvement of Molecular Prediction.
CoRR, 2018
2016
The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS.
J. Cheminformatics, 2016
2014
J. Chem. Inf. Model., 2014
Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process.
J. Cheminformatics, 2014
2013
Development of Dimethyl Sulfoxide Solubility Models Using 163 000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions.
J. Chem. Inf. Model., 2013
Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM).
J. Cheminformatics, 2013
Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms.
J. Cheminformatics, 2013
Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators.
J. Cheminformatics, 2013
2012
ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions.
J. Chem. Inf. Model., 2012
J. Chem. Inf. Model., 2012
QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework "OCHEM".
J. Cheminformatics, 2012
J. Comput. Aided Mol. Des., 2012
2011
J. Chem. Inf. Model., 2011
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Cheminformatics, 2011
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Comput. Aided Mol. Des., 2011
2010
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set.
J. Chem. Inf. Model., 2010
2009
Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients.
J. Chem. Inf. Model., 2009
2008
Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis.
J. Chem. Inf. Model., 2008
Critical Assessment of QSAR Models of Environmental Toxicity against <i>Tetrahymena pyriformis: </i> Focusing on Applicability Domain and Overfitting by Variable Selection.
J. Chem. Inf. Model., 2008
Comput. Biol. Chem., 2008
Beyond the "best" match: machine learning annotation of protein sequences by integration of different sources of information.
Bioinform., 2008
2007
Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points?
J. Chem. Inf. Model., 2007
2006
Correction: Spatiotemporal Expression Control Correlates with Intragenic Scaffold Matrix Attachment Regions (S/MARs) in <i>Arabidopsis thaliana</i>.
PLoS Comput. Biol., 2006
Spatiotemporal Expression Control Correlates with Intragenic Scaffold Matrix Attachment Regions (S/MARs) in <i>Arabidopsis thaliana</i>.
PLoS Comput. Biol., 2006
The Mouse Functional Genome Database (MfunGD): functional annotation of proteins in the light of their cellular context.
Nucleic Acids Res., 2006
Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores.
J. Chem. Inf. Model., 2006
2005
Éclair - a web service for unravelling species origin of sequences sampled from mixed host interfaces.
Nucleic Acids Res., 2005
J. Comput. Aided Mol. Des., 2005
J. Comput. Aided Mol. Des., 2005
Gene selection from microarray data for cancer classification - a machine learning approach.
Comput. Biol. Chem., 2005
Comput. Biol. Chem., 2005
Support vector machines for separation of mixed plant?Cpathogen EST collections based on codon usage.
Bioinform., 2005
2004
A web portal for classification of expression data using maximal margin linear programming.
Bioinform., 2004
Optimization models for cancer classification: extracting gene interaction information from microarray expression data.
Bioinform., 2004
2003
Exploiting gene interaction information from microarray expression data for cancer classification.
Proceedings of the German Conference on Bioinformatics, 2003
2002
Application of Associative Neural Networks for Prediction of Lipophilicity in ALOGPS 2.1 Program.
J. Chem. Inf. Comput. Sci., 2002
J. Chem. Inf. Comput. Sci., 2002
2001
Prediction of n-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices.
J. Chem. Inf. Comput. Sci., 2001
J. Chem. Inf. Comput. Sci., 2001
Internet Software for the Calculation of the Lipophilicity and Aqueous Solubility of Chemical Compounds.
J. Chem. Inf. Comput. Sci., 2001
Neurocomputing, 2001
Pattern grouping algorithm and de-convolution filtering of non-stationary correlated Poisson processes.
Neurocomputing, 2001
2000
Neural Network Modeling for Estimation of Partition Coefficient Based on Atom-Type Electrotopological State Indices.
J. Chem. Inf. Comput. Sci., 2000
1998
Application of a Pruning Algorithm To Optimize Artificial Neural Networks for Pharmaceutical Fingerprinting.
J. Chem. Inf. Comput. Sci., 1998
Neural Network Studies. 3. Variable Selection in the Cascade-Correlation Learning Architecture.
J. Chem. Inf. Comput. Sci., 1998
Computer assisted neurophysiology by a distributed JAVA program.
Proceedings of the Computers and Networks in the Age of Globalization, 1998
1997
An Efficient Partition of Training Data Set Improves Speed and Accuracy of Cascade-correlation Algorithm.
Neural Process. Lett., 1997
An Enhancement of Generalization Ability in Cascade Correlation Algorithm by Avoidance of Overfitting/Overtraining Problem.
Neural Process. Lett., 1997
Neural Networks, 1997
J. Comput. Aided Mol. Des., 1997
Fast combinatorial methods to estimate the probability of complex temporal patterns of spikes.
Biol. Cybern., 1997
A Comparative Study of Pattern Detection Algorithm and Dynamical System Approach Using Simulated Spike Trains.
Proceedings of the Artificial Neural Networks, 1997
1996
1995
J. Chem. Inf. Comput. Sci., 1995
1994
Proceedings of the 2nd European Symposium on Artificial Neural Networks, 1994
Evaluation of potential HIV-1 reverse transcriptase inhibitors by artificial neural networks.
Proceedings of the Seventh Annual IEEE Symposium on Computer-Based Medical Systems (CBMS'94), 1994