The Research Group on Systems Pharmacology is a joint research group of IMIM-Hospital del Mar Research Institute and Universitat Pompeu Fabra (UPF) led by Dr. Jordi Mestres. The group  focuses on the development of biochemoinformatics tools and databases, the topographic analysis of molecular surfaces, and the design of protocols for virtual screening. Our aim is to develop and apply computational tools for the systematic identification of active molecules for therapeutically relevant target families to be used either upstream as chemical probes for target validation or downstream as hits for lead generation within the drug discovery process.

The main research lines are:

  • Generating Chemical Graph Identifiers.
  • Defining Biologically-relevant Molecular Descriptors.
  • Constructing Virtual Chemical Spaces.
  • SuSe: Dictionary of protein surface segments.
  • Therapeutic Research Lines.

Research group website

GRIB website