Strategic Research

Computational Biology & Drug Design (CBDD)

The main focus of research is the study of biomolecular systems using the theoretical and computational methods of quantum chemistry, classical simulation and molecular modeling. Emphasis is made on the chemical properties of small compounds in condensed phases, the analysis of structure-dynamics-function relationships in proteins, the molecular determinants of biomolecular association and the design of novel bioactive compounds, specifically in drug discovery. In this latter area, the research interests are focused on the design of novel therapeutic strategies for the treatment of neurodegenerative processes and for infectious diseases.

Active research areas are:

  • Chemical reactivity properties and reaction mechanisms
  • Identification of physicochemical principles of biomolecular recognition
  • Disclosing molecular determinants of bioactive ligands
  • Methodological strategies for drug discovery
  • Design of multipotent compounds in neurodegeneration
  • Molecular modelling of antimalarials compounds
  • Development of novel strategies against influenza virus

Main projects

  • 1.

    Exploración de nuevas dianas y estrategias multidiana para el diseño de compuestos contra enfermedades infecciosas y prevalentes


  • 2.

    Explorando nuevas estrategias terapéuticas para el tratamiento de enfermedades infecciosas y parasitarias


  • 3.

    Unraveling the molecular mechanism of nitrosative stress resistance in tuberculosis (NOstress)

    FP7 Health – UE (223335)



Bioinformatics expertise:

Group Leader:

F. Javier Luque Garriga

Bioinformatics services offered

  • Ligand-based drug discovery: 3D pharmacophore studies based on the use of molecular physico-chemical descriptors

  • Target-based drug discovery: exploration of molecular mechanisms of drug activity and structure-based lead optimization