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.

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.

02 Sep 2024

Toots, K. M.; Sild, S.; Leis, J.; Acree, W. E.; Maran, U. Exploring the influence of ionic liquid anion structure on gas-ionic liquid partition coefficients of organic solutes using machine learning. Langmuir, 2024, 40, 23714–23728

21 Aug 2024

Zukić, S.; Osmanović, A.; Harej, A.; Kraljević Pavelić, S.; Špirtović-Halilović, S.; Veljović, E.; Roca, S.; Trifunović, S.; Završnik, D.; Maran, U. Data driven modelling of substituted pyrimidine and uracil-based derivatives validated with newly synthesized and antiproliferative evaluated compounds. Int. J. Mol. Sci. 2024, 25, 9390

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