Welcome to QSAR DataBase

QsarDB is a smart repository for (Q)SAR/QSPR models and datasets, ready for discovery, exploring, citing and predicting.

Read more about QsarDB

Transparent QSAR data

Create and upload QDB archive

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

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Cite QSAR data

Link repository with your publication

Include a QsarDB archive DOI in your publication. Taylor & Francis journals now automatically link to a QsarDB archive when the corresponding article DOI is included with the archive.

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Explore chemicals

Search from 40000 structures in QDB archives

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

Explore models

Browse among more than 500 interactive models

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

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Recent submissions

Show your study on this list

16 Jul 2020: Piir, G.; Sild, S.; Maran, U. Binary and multi-class classification for androgen receptor agonists, antagonists and binders. Chemosphere 2020, accepted.
30 Apr 2020: Fayet, G.; Rotureau, P. Development of simple QSPR models for the impact sensitivity of nitramines. J. Loss Prev. Process Ind. 2014, 30, 1–8.
28 Apr 2020: Prana, V.; Rotureau, P.; André, D.; Fayet, G.; Adamo, C. Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides. Mol. Inform. 2017, 36, 1700024.
21 Apr 2020: Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for acute toxicity to Daphnia magna. Q13-31-0060. 2010.

Recent blog posts

On our mind

23 Jan 2020 | New communities from France and England: The last quarter of 2019 brought two new communities to the QsarDB, namely, Ineris (France) and Chemoinformatics Research Group from Liverpool John Moores University (England).
09 Dec 2019 | QSAR2020 is approaching fast: 19th International Workshop on (Quantitative) Structure-Activity Relationships in Environmental and Health Sciences will be in Durham, NC, June 8-11, 2020.
18 Oct 2019 | QsarDB archive parser in Python: Lisa Bang has developed a simple QsarDB archive parser for the Python programming language. This parser can be useful to someone interested in reproducing the QSAR provided in the QsarDB archive format.
30 Sep 2019 | QsarDB website got redesign: This summer, QsarDB’s main website underwent a major upgrade. The visual side was redesigned to have a modern look, but it was only a small part of the effort. Most of the work went into improving the documentation and its results are available in the new section, GUIDELINES.