The main mission of Computational and Chemical Biology is to develop innovative computational tools and algorithms to enhance the discovery of novel and better medicines. A further strategic asset of our research line is to design, synthesize, and biologically evaluate novel lead candidates for cancer, neurodegenerative diseases, and neglected tropical diseases. The team is composed of a core of computational scientists, who work in strict collaboration with chemists and biologists towards interdisciplinary goals in drug discovery.
Computational and Chemical Biology
IIT Publications List
Bernetti M., Bussi G.
Integrating experimental data with molecular simulations to investigate RNA structural dynamics
Current Opinion in Structural Biology, vol. 78
Demuro S., Sauvey C., Tripathi S.K., Di Martino R.M.C., Shi D., Ortega J.A., Russo D., Balboni B., Giabbai B., Storici P., Girotto S., Abagyan R., Cavalli A.
ARN25068, a versatile starting point towards triple GSK-3β/FYN/DYRK1A inhibitors to tackle tau-related neurological disorders
European Journal of Medicinal Chemistry, vol. 229
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