Strategic Research

Computer-aided Drug Design and Knowledge Management

Our main focus in bioinformatics, or computational molecular biology, is the three-dimensional simulation of biological systems, especially of therapeutic targets, studying the interaction of small molecules with their binding sites, to be able to help in the design of new ligands with the desired pharmacological profile that could become future drugs.

For this purpose we do similarity search and sequence alignment of proteins, construction and assessment of homology models, molecular dynamics simulations, docking of small-molecules that may be both synthesized compounds with known affinity values or new chemical proposals, study of receptor-ligand interactions and building of more simplified prediction models, as pharmacophore models, out of the obtained information to be able to virtually screen large libraries of compounds.

We also work on developing and using tools to gather and extract knowledge from biological and chemical databases with the aim of facilitating the construction of new predictive models of biological activity, and as a possible source of suggestion for the identification of new targets for new projects.



Bioinformatics expertise:

Group Leader:

Rosalia Pascual Ramón