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Igor Tetko

Has grant

Group Leaderr

Helmholtz Zentrum München Deutsches Forschungszentrum für Umwelt und Gesundheit

Germany

Research Interests

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Professors in Germany Professors in Pharmaceutical Chemistry Pharmaceutical Chemistry professors in Germany

Recent Grants

Grant: Open

Explainable AI for Molecules - AiChemist

Open Date: 2023-09-01

Close Date: 2027-08-31

Grant: Close

Virtual Computational Chemistry Laboratory

Open Date: 2001-07-01

Close Date: 2003-06-30

Articles (20)

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2026

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2023

Collaborators (6)

Kevin Maik Jablonka

Research group leader

Friedrich Schiller University Jena

GERMANY

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Günter Klambauer

Full professor

Johannes Kepler University Linz

AUSTRIA

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Luc Patiny

Head of chemical information service

EPFL (École Polytechnique Fédérale de Lausanne)

SWITZERLAND

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Yinsheng Wang

Professor

University of California, Riverside

UNITED STATES

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Philip Gribbon

ITMP Head Discovery Research

Fraunhofer-Gesellschaft

GERMANY

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Mike Preuss

Leiden University

NETHERLANDS

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Igor Tetko

Research Interests

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Recent Grants

Articles (20)

Enzymatic Reaction Feasibility Classification Using Machine Learning Methods

SangsterLogP - the largest publicly available dataset of logP values

2nd EUOS/SLAS joint challenge: Prediction of spectral properties of compounds

Benchmarking explainable AI methods for toxicophore detection and toxicity prediction

Consensus Prediction of Chemical Reactions with OCHEM-R Platform

Empirical and physics-based calculations of physical-chemical properties

Introduction to ‘AI in drug discovery at ICANN2025’

MolEncoder: Improved Masked Language Modeling for Molecules

Introducing the Inaugural Early Career Board for Chemical Research in Toxicology

Which Modern AI Methods Provide Accurate Predictions of Toxicological End Points? Analysis of Tox24 Challenge Results

Advancing Human and Environmental Safety Science Using In Silico Methods

Publishing neural networks in drug discovery might compromise training data privacy

Investigations into the Efficiency of Computer-Aided Synthesis Planning

MolEncoder: towards optimal masked language modeling for molecules

Registries in Machine Learning-Based Drug Discovery: A Shortcut to Code Reuse

Models Matter: the impact of single-step retrosynthesis on synthesis planning

Tox24 Challenge

The openOCHEM consensus model is the best-performing open-source predictive model in the First EUOS/SLAS joint compound solubility challenge

When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges

Introduction to the Special Issue: AI Meets Toxicology

Collaborators (6)

Kevin Maik Jablonka

Günter Klambauer

Luc Patiny

Yinsheng Wang

Philip Gribbon

Mike Preuss

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