Igor V. Tetko

Target (United States) — United States

Computer Science · Physical Sciences

61h-index18.0kcitations329works4.82yr avg
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Research Topics

Computational Drug Discovery Methods(184), Machine Learning in Materials Science(65), Analytical Chemistry and Chromatography(57), Metabolomics and Mass Spectrometry Studies(31), Neural Networks and Applications(28)

Publications329 total

Lessons from the Tox24 Challenge: Modern AI/ML contribute models with highest accuracy but we still need a better interpretation of them
Zenodo (CERN European Organization for Nuclear Research)·2025Open Access
Lessons from the Tox24 Challenge: Modern AI/ML contribute models with highest accuracy but we still need a better interpretation of them
Zenodo (CERN European Organization for Nuclear Research)·2025Open Access
2nd EUOS/SLAS joint challenge: Prediction of spectral properties of compounds
SLAS TECHNOLOGY·2025Open Access
MolEncoder: Improved Masked Language Modeling for Molecules
Lecture notes in computer science·2025· 1 cited
Consensus Prediction of Chemical Reactions with OCHEM-R Platform
Lecture notes in computer science·2025
MolEncoder: Towards Optimal Masked Language Modeling for Molecules
2025Open Access
Introducing the Inaugural Early Career Board for <i>Chemical Research in Toxicology</i>
Chemical Research in Toxicology·2025Open Access
Which Modern AI Methods Provide Accurate Predictions of Toxicological End Points? Analysis of Tox24 Challenge Results
Chemical Research in Toxicology·2025· 9 cited
Advanced machine learning for innovative drug discovery
Journal of Cheminformatics·2025· 2 citedOpen Access
Advancing Human and Environmental Safety Science Using <i>In Silico</i> Methods
Chemical Research in Toxicology·2025
NRAC controls CD36-mediated fatty acid uptake in adipocytes and lipid clearance in vivo
The EMBO Journal·2025· 1 citedOpen Access
Which modern AI methods provide accurate predictions of toxicological endpoints? Analysis of Tox24 challenge results.
2025Open Access
Which modern AI methods provide accurate predictions of toxicological endpoints? Analysis of Tox24 challenge results.
2025· 2 citedOpen Access
Publishing neural networks in drug discovery might compromise training data privacy
Journal of Cheminformatics·2025· 1 citedOpen Access
Online OCHEM multi-task model for solubility and lipophilicity prediction of platinum complexes
Journal of Inorganic Biochemistry·2025· 2 citedOpen Access
Improving route development using convergent retrosynthesis planning
Journal of Cheminformatics·2025· 5 citedOpen Access
Investigations into the Efficiency of Computer-Aided Synthesis Planning
Journal of Chemical Information and Modeling·2025· 5 citedOpen Access
Which modern AI methods provide accurate predictions of toxicological endpoints? Analysis of Tox24 challenge results.
2025· 7 citedOpen Access
On-line OCHEM Multi Task Model for Solubility and Lipophilicity Prediction of Platinum Complexes
2024· 1 citedOpen Access
Be aware of overfitting by hyperparameter optimization!
Journal of Cheminformatics·2024· 31 citedOpen Access
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Frequent Co-authors

Alexandre Varnek(10), Roberto Todeschini(8), Denis Fourches(8), Alexander Tropsha(7), Alessandro E. P. Villa(7), David J. Livingstone(6), Vsevolod Yu. Tanchuk(6), Igor I. Baskin(6), Gilles Marcou(6), Eugene Muratov(5), Iurii Sushko(5), Anil Kumar Pandey(5), В. В. Прокопенко(4), Hans‐Werner Mewes(4), Artem Cherkasov(4), Sergii Novotarskyi(4), Gennadiy Poda(4), Dragos Horvath(4), Pavel Karpov(4), Andrea Mauri(3)