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

QsarDB archives can be cited via a DOI, connecting models to publications and vice versa. Several journals and citation databases automatically link to QsarDB archives.

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

Browse the list of endpoints, corresponding QDB archives and among more than 500 models. Visualize models and predict endpoints.

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.

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.

21 Oct 2024

Belfield, S. J.; Cronin, M. T. D.; Enoch, S. J.; Firman, J. W. Guidance for Good Practice in the Application of Machine Learning in Development of Toxicological Quantitative Structure-Activity Relationships (QSARs). PLOS ONE, 2023, 18, e0282924.

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