Welcome to QSAR DataBase
QsarDB is a smart repository for (Q)SAR/QSPR models and datasets, ready for discovery, exploring, citing and predicting.
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.
Explore chemicals
Search from 40000 structures in QDB archives
Exact chemical search, similarity and substructure searches find QDB archives containing the query compound.
Recent submissions
Show your study on this list
- 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.
- 02 Sep 2021
- Daga, P. ADMET Predictor - Bacterial mutagenicity model (MUT_Risk). 2020.
- 02 Sep 2021
- Daga, P. ADMET Predictor - Bacterial mutagenicity model (MUT_NIHS). 2020.
- 02 Sep 2021
- Daga, P. ADMET Predictor - Bacterial mutagenicity model (MUT_m1535). 2020.
Recent blog posts
On our mind
- 24 Aug 2021 | The QsarDB repository & FAIR principles
In today's world of scientific infrastructure, there is a lot of talk about the compliance of data with FAIR data principles. We decided to test the QsarDB data archives for compliance with FAIR data principles and we are pleased with the FAIRness of 75% for data and models in QsarDB.
- 26 Oct 2020 | New community from Slovenia (NIC)
The last quarter of 2020 brought a new community from Slovenia. Laboratory for Cheminformatics at National Institute of Chemistry (NIC). NIC has a long history for providing in silico tools for mechanistic and empirical modelling applicable for drug design, assessment of toxicity, and materials optimization.
- 17 Sep 2020 | QsarDB predictor service supports DRAGON descriptors
Each model in QsarDB can be used for prediction if the user calculates or determines experimentally the descriptors in the model and enters them in the “QDB Predictor” application [1] or via the REST service [2]. For some models, the prediction service also works directly from the structure. In this case, the QsarDB repository calculates the required molecular descriptors on the fly. Currently, QsarDB supports this functionality for a limited number of models, and they use open source software (Chemistry Development Kit, PaDEL-Descriptor and XlogP3) to calculate molecular descriptors.
- 03 Jun 2020 | New community from Italy (JRC)
In 2020, the QsarDB team celebrated Europe Day (May 9) in a modest but professional way. Namely, on that day, a new community was opened for the European Union Reference Laboratory for Alternatives to Animal Testing (EURL ECVAM), which is a part of the European Commission's Joint Research Center (JRC) in Ispra, Italy.