Dr. Mestres was introduced to the concepts of molecular similarity by Prof. Ramon Carbó-Dorca and did then a one-year post-doc with Prof. Gerry Maggiora at Pharmacia&Upjohn, where he developed MIMIC for the flexible superposition of molecules. In 1997 he moved to Organon in the Netherlands, to be later appointed as Head of Computational Medicinal Chemistry at the research site in Scotland. In 2003 he moved to Barcelona where he directs a Chemogenomics Laboratory. His work on 3D similarity, over a decade ago, was revolutionary and successfully used at Upjohn to develop lead candidates. Once at Organon, he pioneered the exploitation of ligand-based information in docking methods. Since then, Dr Mestres has continued to develop new molecular descriptors and methods for virtual chemical screening and pharmacological profiling. He is the author of 71 publications, 4 patents among them.