Publications by authors named "Igor Tetko"

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2nd EUOS/SLAS joint challenge: Prediction of spectral properties of compounds.
Katholiki Skopelitou, Federica Rossella, Rawdat Awuku Larbi, Philip Gribbon, Thalita Cirino, Igor V Tetko

SLAS Technol· November 2025

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NRAC controls CD36-mediated fatty acid uptake in adipocytes and lipid clearance in vivo.
Inderjeet Singh, Yasuhiro Onogi, Filipe Menezes, Dina Khasanova, Lingru Kang, Igor Tetko

EMBO J· September 2025

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Which Modern AI Methods Provide Accurate Predictions of Toxicological End Points? Analysis of Tox24 Challenge Results.
Stephanie A Eytcheson, Igor V Tetko

Chem Res Toxicol· September 2025

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Online OCHEM multi-task model for solubility and lipophilicity prediction of platinum complexes.
Nesma Mousa, Hristo P Varbanov, Vidya Kaipanchery, Elisabetta Gabano, Mauro Ravera, Igor V Tetko

J Inorg Biochem· August 2025

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Advancing Human and Environmental Safety Science Using Methods.
Alessandra Roncaglioni, Simona Kovarich, Kamel Mansouri, Igor V Tetko

Chem Res Toxicol· August 2025

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Advanced machine learning for innovative drug discovery.
Igor V Tetko, Djork-Arné Clevert

J Cheminform· August 2025

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Introducing the Inaugural Early Career Board for .
Shana J Sturla, Jiayin Dai, Daniel K Nomura, Yinsheng Wang, Karla Juárez-Moreno, Igor V Tetko

Chem Res Toxicol· August 2025

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Publishing neural networks in drug discovery might compromise training data privacy.
Fabian P Krüger, Johan Östman, Lewis Mervin, Igor V Tetko, Ola Engkvist

J Cheminform· March 2025

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Investigations into the Efficiency of Computer-Aided Synthesis Planning.
Peter B R Hartog, Annie M Westerlund, Igor V Tetko, Samuel Genheden

J Chem Inf Model· February 2025

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Improving route development using convergent retrosynthesis planning.
Paula Torren-Peraire, Jonas Verhoeven, Dorota Herman, Hugo Ceulemans, Igor V Tetko

J Cheminform· February 2025

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The state-of-the-art machine learning model for plasma protein binding prediction: Computational modeling with OCHEM and experimental validation.
Zunsheng Han, Zhonghua Xia, Jie Xia, Igor V Tetko, Song Wu

Eur J Pharm Sci· January 2025

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Assessment of fine-tuned large language models for real-world chemistry and material science applications.
Joren Van Herck, María Victoria Gil, Kevin Maik Jablonka, Alex Abrudan, Andy S Anker, Igor Tetko

Chem Sci· January 2025

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Be aware of overfitting by hyperparameter optimization!
Igor V Tetko, Ruud van Deursen, Guillaume Godin

J Cheminform· December 2024

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Tox24 Challenge.
Igor V Tetko

Chem Res Toxicol· June 2024

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Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition.
Peter B R Hartog, Fabian Krüger, Samuel Genheden, Igor V Tetko

J Cheminform· April 2024

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The openOCHEM consensus model is the best-performing open-source predictive model in the First EUOS/SLAS joint compound solubility challenge.
Andrea Hunklinger, Peter Hartog, Martin Šícho, Guillaume Godin, Igor V Tetko

SLAS Discov· March 2024

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Invitation to Apply or Nominate for Membership in the Early Career Board of .
Shana Sturla, Jiayin Dai, Annette Kraegeloh, Daniel Normura, Igor Tetko

Chem Res Toxicol· February 2024

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When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges.
Varvara Voinarovska, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, Igor V Tetko

J Chem Inf Model· January 2024

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Therapeutic Potential of Targeting Prokineticin Receptors in Diseases.
Martina Vincenzi, Amin Kremić, Appoline Jouve, Roberta Lattanzi, Rossella Miele, Igor V Tetko

Pharmacol Rev· November 2023

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Introduction to the Special Issue: AI Meets Toxicology.
Günter Klambauer, Djork-Arné Clevert, Imran Shah, Emilio Benfenati, Igor V Tetko

Chem Res Toxicol· August 2023

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MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions.
Giulio Vistoli, Candida Manelfi, Carmine Talarico, Anna Fava, Arieh Warshel, Igor V Tetko

Expert Opin Drug Discov· July 2023

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Modernizing persistence-bioaccumulation-toxicity (PBT) assessment with high throughput animal-free methods.
Beate I Escher, Rolf Altenburger, Matthias Blüher, John K Colbourne, Ralf Ebinghaus, Igor Tetko

Arch Toxicol· May 2023

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Artificial Intelligence Meets Toxicology.
Igor V Tetko, Günter Klambauer, Djork-Arné Clevert, Imran Shah, Emilio Benfenati

Chem Res Toxicol· August 2022

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Theoretical and Experimental Studies of Phosphonium Ionic Liquids as Potential Antibacterials of MDR .
Larysa O Metelytsia, Diana M Hodyna, Ivan V Semenyuta, Vasyl V Kovalishyn, Sergiy P Rogalsky, Igor V Tetko

Antibiotics (Basel)· April 2022

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More Is Not Always Better: Local Models Provide Accurate Predictions of Spectral Properties of Porphyrins.
Aleksey I Rusanov, Olga A Dmitrieva, Nugzar Zh Mamardashvili, Igor V Tetko

Int J Mol Sci· January 2022

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