INSIDEL@b (In-silico molecular design laboratory)

INSIDEL@b is devoted to the application of computational methods to understand, characterize and design chemical systems in the context of drug discovery and predictive toxicology. Research activities focus on: i) structure-based and ligand-based drug design; ii) development of algorithms for bioactivity and toxicity prediction; iii) application of molecular dynamics simulations on complex biological systems; iv) use of artificial intelligence for the automated generation of bioactive compounds. This computational activity is fully integrated with structural biology and medicinal chemistry experiments, within the group of “Drug Design” located in the Institute. INSIDEL@b is equipped with a large number of computational tools for molecular modelling and drug design. Concerning hardware facilities, the laboratory is equipped with Linux multiprocessor workstations. HPC computing facilities (clusters and GPUs) are available and currently used at CINECA (Casalecchio, Bologna).