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.

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.

20 Sep 2021

Toots, K. M.; Sild, S.; Leis, J.; Acree Jr., William E.; Maran, U. The Quantitative Structure-Property Relationships for the gas-ionic liquid partition coefficient of a large variety of organic compounds in three ionic liquids. J. Mol. Liq. 2021, 343, 117573.

02 Sep 2021

Daga, P. ADMET Predictor - Bacterial mutagenicity model (MUT_Risk). 2020.

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

26 Jan 2022

New visual look for QsarDB main website

08 Dec 2021

New community for Simulations Plus, Inc.