DEMETRA developed QSAR models for ecotoxicology, specific for pesticides and related compounds.
- Quail (oral esposure)
- quail (dietary esposure)
Some good results (poster) have been obtained also on industrial chemicals, in particular for the chemicals with a complex structure which escape correct prediction with models like EPISUITE.
The user should calculate chemical descriptors first, and then use DEMETRA.
Several platforms of QSAR models exist. The ANTARES project lists hundreds of QSAR models, tens of them are freely available.
Some well known platforms are:
VEGA: The ORCHESTRA project, with ANTARES, has developed the VEGA platform, which incorporates CAESAR and T.E.S.T. models into a single framework. An advantage of the VEGA platform is the facilitated and supported user-access: supporting information, tutorials and videos are all available on the web site. It has been developed from the point of view of the user, and of the REACH requirements. Each model produces not only a predicted value, but also many pages of explanation and assessment of its reliability.
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