Computer-Assisted Peptidomimetics Design

Computer-assisted tools are regularly applied to the different aspects of our research on peptidomimetics. Based on the available knowledge about the selected biological targets and/or the corresponding ligands, we aim to design new chemical entities and to get a better understanding of the molecular recognition processes involving peptides and proteins. At present, conformational analysis, homology modeling of proteins, docking studies and de novo design are being used in the different areas of interest, mainly dealing with peptide-peptide receptor and protein-protein interactions of therapeutic relevance.