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
    • etc.
  • 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.
  • 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).