The goal of this master thesis is to develop and validate a visual data-mining
approach suitable for the screening of chemicals in the context of REACH [Registration, Evaluation, Authorization and
Restriction of Chemicals]. The
proposed approach will facilitate the development and validation of non-testing
methods via the exploration of environmental endpoints and their relationship with
the chemical structure and physicochemical properties of chemicals.
The use of an interactive chemical space data exploration tool using 3D visualization
and navigation will enrich the information available with additional variables like
size, texture and color of the objects of the scene (compounds). The features that
distinguish this approach and make it unique are (i) the integration of multiple data
sources allowing the recovery in real time of complementary information of the
studied compounds, (ii) the integration of several algorithms for the data analysis
(dimensional reduction, generation of composite variables and clustering) and (iii)
direct user interaction with the data through the virtual navigation mechanism. All
this is achieved without the need for specialized hardware or the use of specific
devices and high-cost virtual reality and mixed reality
