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.

14 Sep 2023

Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2023.

18 Aug 2023

Kotli, M.; Piir, G.; Maran, U. Pesticide effect on earthworm lethality via interpretable machine learning. Journal of Hazardous Materials 2023

12 Oct 2022

Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.

22 Jun 2022

Toots, K. M.; Sild, S.; Leis, J.; Acree Jr., W. E.; Maran, U. Machine learning Quantitative Structure-Property Relationships as a function of ionic liquid cations for the gas-ionic liquid partition coefficient of hydrocarbons. Int. J. Mol. Sci. 2022, 23, 7534.

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