Predictive modeling and rational design
The increasing demands for environmentally-friendly products and the current regulatory framework in Europe, challenge chemical companies for the search, substitution and optimization of conventional commercial chemical formulations. In modern industrial chemistry, discovery of new molecules and products often involves rational design, prediction of properties of industrial interest and high-throughput experimentation and testing.
Predictive modeling can help in this process by assisting the search of new products and formulations and by helping understand the properties and synergies of traditional and novel chemicals.
The MolDia Software
The former work issue of my PhD, deals with the design and implementation of a virtual screening tool called MolDiA (Molecular Diversity Analysis) which assists drug design and research of novel molecules within an XML framework. The structure-based approach uses customizable weights on molecular descriptors to compute similarity and diversity measures of given datasets. Applications of this approach include the development of QSAR models, fast identification of potential lead compounds and optimal library design.