ASP projects

ViChem: New mathematical molecular descriptors in drug design and risk assessment

ViChem investigates the mathematical side of chemistry to provide tools for discovery and analysis, in addition to integrating these within the new stream of e-science. In fact, the mission of this project is to find new opportunities for improving everyday life through scientific results. ViChem is sponsored by the Mario Negri Institute for Pharmacological Research. The chemical structure of the materials determines their physical and biological activity. Active substances interact with biomolecules, triggering specific mechanisms such as the activation of enzymes or the opening of ion channels, which finally lead to a biological response. Since those mechanisms are largely unknown, the option is either to spend years in experimentally studying a single compound or to develop predictive models. Algorithms are available to optimize molecular structures, to compute descriptors, to simulate biological pathways; data mining could find relevant correlations. Such methods could change the scale of the problem and allow for the potential screening of thousand of entities. It is well recognised that chemicals may pose a high risk to the environment and to humans. Unfortunately our knowledge of the environmental impact of chemicals is limited to less than 10% of the 28 millions registered chemicals. In this scenario, EPA1 has established a program to characterize exposure, hazard, and risk through the use of information technologies. Recently the OECD2 has also started a project.

Principal Academic Tutors
Giuseppina Gini
Electronics and Information, Politecnico di Milano

Academic Tutors
Michele Folgheraiter
Electronics and Information, Politecnico di Milano
Bartolomeo Montrucchio
Control and Computer Engineering, Politecnico di Torino
Elena Vismara
Chemistry Materials and Chemical Engineering, Politecnico di Milano

External institution
Istituto di Ricerche Farmacologiche
Mario Negri
European Chemical Bureau – IRC

External Tutors
Emilio Benfenati
Istituto di Ricerce Farmacologiche Mario Negri

Team members
Lorenzo Tamellini [Team controller], Mathematical Engineering
Luigi Cardamone, Computer Engineering
Magdalena Gocieva, Computer Engineering
Marina Mancusi, Biomedical Engineering
Rima Padovani, Biomedical Engineering

Download the poster of the Project