Strategic Research

Modeling of Biological systems & Drug Design (MBSDD)

Research and development efforts of the Modeling of Biological Systems and Drug Design  group are focused in two main areas: Identification and development of new drug leads in  oncology, neurodegenerative diseases and malaria, where we have already identified different molecules that are under development  and in the generation of new molecular modelling techniques to improve  existing methodologies in Drug Discovery

Active research areas are:

  • Disruption of protein-protein interactions by small molecules.
  • Identification of allosteric sites for selective inhibition.
  • Discovery of new drugs by virtual screening.
  • Repurposing strategies.
  • Identification of unknown binding sites for organic compounds.
  • Development of new descriptors for small molecules.

Main projects

  • 1.

    Diseño asistido por ordenador y síntesis de nuevos inhibidores enzimáticos de naturaleza heterocíclica con potencial actividad antitumoral.

    Ref. CTQ2011-29285-C02-02

  • 2.

    Deciphering the Metabolism of Haematological Cancers (HaemMetabolome) .

    Marie Sklodowska-Curie Actions. 8P1MCA - H2020-Excellent Science MCA.



Bioinformatics expertise:

Group Leader:

Jaime Rubio Martínez

Bioinformatics services offered

  • Design of new compounds targeting protein-protein or protein-peptide interactions.

  • Identification of allosteric sites and design of inhibitors for these sites.

  • Repurposing strategies using ligand-based approaches.

  • Identification of unknown binding sites for organic compounds.