DPBT “Development of chemoinformatics tools for screening and identification of Persistent Bioaccumulable and Toxic compounds and Endocrine Disruptors (EDs) for REACH regulation” (2 groups, Italian government, 2008-2010). REACH requires authorisation for the use and the placing on the market of substances of very high concern, if safer alternatives are not available. Among these there are PBT (Persistent Bioaccumulative Toxic) compounds, such as endocrine disruptors (EDs), that could cause serious effects to humans or the environment. The project proposes to overcome the problem of the lack of sufficient experimental data by computational and theoretical QSAR analysis using genetical algorithms and Dragon descriptors.
Collaboration with ECO: Applicability domain of models and methods of experimental design will be developed based on a new similarity measure in the property-based space.
Partners: UNIMIB