Chair of molecular technology

Qsardb

QsarDB is a digital and smart repository for QSAR models and data. QSAR models, or quantitative structure-activity relationships, are created using machine learning (ML) and artificial intelligence (AI) methods. QsarDB applies FAIR (Findable, Accessible, Interoperable, Re-usable) principles to ensure free access and long-term data preservation. QsarDB covers various application and research areas of the QSAR community in chemical science, medical and health sciences, biological science, environmental science, agricultural and veterinary science, and material science.

Projects

The researchers of the chair have a long-term experience of participating in international cooperation projects and networks:

European Union framework programs

European Union cooperation networks

Industrial agreements

We are also active in applying for domestic financial instruments:

Estonian Research Agency

Other national knowledge-intensive research programs

News

Karl Marti Toots defended doctoral thesis, that helps to better understand and evaluate the behavior of organic solutes in ionic liquids

The doctoral thesis defended at the Department of Chemistry of the University of Tartu studied the distribution of organic solutes in a gas-ionic liquid environment using cheminformatics and machine learning methods. For the first time, using computational models, it was shown that the gas-ionic liq...

Dr. Igor Tetko is visiting the chair

On Thursday, September 4, 2025, Dr. habil. Igor Tetko will give a lecture at the University of Tartu Institute of Chemistry titled “Tox24 Challenge: An In-Depth Analysis of Modern Artificial Intelligence Methods for Accurate Prediction of Transthyretin Binding.”

Dr. Tetko is one of Europe’s leadin...

A multicomponent QSPR approach to describe and predict the distribution of organic solutes in gas-ionic liquid environments using machine learning

Ionic liquids are used as green solvents, which make accurate predictions of gas–ionic liquid partition coefficients (log K) of organic solutes important from the perspective of various industrial applications. An ionic liquid with an interacting organic solute is a multicomponent system that is usu...

Moving towards making (quantitative) structure-activity relationships ((Q)SARs) for toxicity-related endpoints findable, accessible, interoperable and reusable (FAIR)

(Quantitative) structure-activity relationships ((Q)SARs) are widely used in chemical safety assessment to predict toxicological effects. Many thousands of (Q)SAR models have been developed and published, however, few are easily available to use. This investigation has applied previo...

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GET IN TOUCH

If you are interested in obtaining a bachelor's, master's or doctoral degree, please contact the academic and research staff of the chair. In the case of interest in consultation, training and cooperation within the above research directions, please contact:

Professor Uko Maran

Professor emeritus Mati Karelson

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Chair of Molecular Technology

Institute of Chemistry

University of Tartu

Ravila 14a,

Tartu, 50411
+372 737 5254
uko.maran@ut.ee

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