Computational Resources Molecular Modelling and Simulation Softwares: Macromodel, Desmond, Sybyl, Amber, CHARMM, PLUMED Multivariate Analysis: SIMCA, R Physico-chemical properties and descriptors MedChem Advisor, ChemAxon On line databases: SciFinder ScholarEquipments for Synthesis Büchi Syncor reactor for parallel synthesis CEM Microwave reactor NMR Bruker AC-300 NMR Bruker AMX-400 NMR Bruker AVANCE 300 ThermoQuest (Italia) FlashEA 1112 Elemental Analyzer Preparative Gilson MPLCAnalytical Instruments LC/MS API150EX with ESI and APCI interfaces (Applied Biosystem) Sirius PCA200 (Sirius Analytical Instruments) LC/UV Gilson Jasco FT/IR 300E