Computer-aided drug discovery methodologies for the identification and optimization of bioactive compounds

In silico methodologies have become an essential part of the modern drug discovery process. This thesis covers a wide range of computational approaches, and all the techniques employed can be grouped and divided in two big different classes: Ligand-Based methods and Structure-Based methods. Particular attention was payed to the evaluation of drug-like features of the identified molecules during both Structure-Based and Ligand-Based projects, in order to propose hit compounds with satisfactory pharmacokinetic profiles. This thesis work is divided in two main chapters according to the two methods applied to different medicinal chemistry issues.