What is QsarDB?
QSAR DataBank (QsarDB) provides open domain-specific digital data exchange standards and associated tools that enable research groups, project teams and institutions to share and represent (Quantitative) Structure-Activity Relationships ((Q)SAR) data and models:
- The QsarDB repository is a practical resource and tool for the QSAR community.
- The QsarDB repository is designed for models produced with all statistical and mathematical algorithms that qualitatively or quantitatively express the relationship between the chemical structure and the responses of a compound or material. These responses can belong any of the wide group of endpoints:
- Physical and chemical properties
- Ecotoxicity endpoints
- Environmental fate endpoints
- Human health endpoints
- Toxicokinetics endpoints
- The QsarDB repository advances QSAR best practices (e.g. collecting, systematizing, and reporting data), thereby reducing the time to decision.
- The QsarDB repository aims to make the processes and outcomes of in silico modelling work transparent, reproducible and accessible.
- The QsarDB repository follows QSAR reporting guidelines as recommended by OECD and EU REACH regulations
- The models are represented in the QsarDB data format and stored in a content-aware repository as fully functional is silico models.
- QSAR information can also be uploaded from QSAR Model Reporting Format (QMRF) documents to make general information about models available.
- The repository in addition to browsing and downloading models also offers integrated services, such as model analysis and visualization and making predictions.
- The QsarDB repository unlocks the potential of descriptive and predictive in silico (Q)SAR models by allowing new and different types of collaboration between model developers and model users.
- QsarDB makes in silico (Q)SAR models citable via unique and persistent identifiers (HDL and DOI).
- QsarDB makes data and models FAIR (Findable, Accessible, Interoperable, Re-usable).