The QsarDB repository requires your model and associated data to be organized. A small effort will make your research transparent and usable.

All models in QsarDB are represented in accordance with FAIR principles. Join QsarDB and share or cite your models, or connect them with publications using assigned DOIs.

QsarDB currently contains over 70 QMRF documents. Enhance the discoverability of your QMRFs by storing them within QsarDB.

Browse among models where descriptor calculation is built in. Select a suitable model, make a prediction, and assess how well your chemical fits within the model's applicability domain.

Exact chemical search, similarity and substructure searches find QDB archives containing the query compound.

QsarDB currently includes models for approximately 90 different endpoints, including physical and chemical properties, ecotoxicity, environmental fate endpoints, human health, and toxicokinetics. Choose the most suitable model that fits your problem.

Browse QDB archives and use more than 500 interactive models. Visualize models and gather information about corresponding chemical structures.

13 May 2025

Beljkas, M.; Zukic, S.; Mirjacic Martinovic, K.; Djuric, A.; Vuletic, A.; Corinne, J.; Hölzel, J.; Böttger, E.; Gajić, M.; Santibanez F, J.; Stark, H.; Živković, A.; Srdic-Rajic, T.; Arimondo, P.; Maran, U.; Nikolic, K.; Petkovic, M.; Oljacic, S. Molecular Docking, Machine Learning-Guided Design, Synthesis, and Biological Evaluation of Novel Multitarget HDAC/ROCK Inhibitors. ChemRxiv 2025.

07 May 2025

Akinola, L. K.; Uzairu, A.; Shallangwa, G. A.; Abechi, S. E. Development of binary classification models for grouping hydroxylated polychlorinated biphenyls into active and inactive thyroid hormone receptor agonists. SAR and QSAR in Environmental Research 2023, 34, 267–284.

17 Mar 2025

Toots, K. M.; Sild, S.; Leis, J.; Acree, W. E.; Maran, U. A multicomponent QSPR approach to describe and predict gas-ionic liquid distribution of organic solutes using machine learning. J. Mol. Liq. 2025, 436, 128184.

25 Oct 2024

Käärik, M.; Krjukova, N.; Maran, U.; Oja, M.; Piir, G.; Leis, J. Nanomaterial texture-based machine learning of ciprofloxacin adsorption on nanoporous carbon. Int. J. Mol. Sci. 2024, 25, 11696.

28 Sep 2023

CoreTrustSeal certificate awarded!

29 Jun 2023

Integration of QsarDB models into the OECD QSAR Toolbox

11 Apr 2023

Reviewing literature references to the repository from 2022

29 Mar 2023

Improving the usability of the repository front end

10 Oct 2022

CoreTrustSeal certification