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Pharmacoinformatics Manuel Pastor

This group is devoted to the development and application of computational methodologies in the area of drug design and development. Jana Selent and Nuria B.Centeno are other PIs of this group. It's a UPF research group that is associated with the IMIM.

Nowadays, computational methodologies are widely applied in many steps of the drug discovery and development; from the structural modeling of a pharmacological target to the prediction of the ligand binding affinity. However, in the vast majority of cases the limitations of the current technology allow only to obtain approximate representations of the complex biological phenomena that are the subject of interests in the development of new drugs.

The PharmacoInformatics group aims to improve the current state-of-the-art with a pragmatical approach. We want to develop useful tools that increase the efficiency of the pharmaceutical R&D process. At the same time, the need of producing robust models led us to overcome reductionist approaches and to develop multi-scale methods, depicting richer and more realistic representations of the phenomena under study than those produced by classical computational methods.

Main Research Lines

Molecular Interaction Potentials in drug design

Development of methodologies for the use of Molecular Interaction Potentials (MIP) in drug design. Some of these have been implemented in program MIPSim, a software package that performs molecular similarity analysis on the basis of MIP comparison.

New MIP based descriptors and methodologies

Development of second generation MIP-based molecular descriptors, specifically oriented for drug development. In this field we collaborate with Multivariate Infometric Analysis S.r.l. Members of the team of developers of the software GRID, in collaboration with Molecular Discovery Ltd.
http://www.miasrl.com/
http://www.moldiscovery.com/

Molecular modeling of GPCR

G-protein coupled receptors (GPCR) are the target of most drugs in the market. However, since they are membrane proteins, only recently a X-ray crystallography structure has been reported and the homology modeling on these proteins is still challenging. Our laboratory works applying both direct (SBDD) and indirect (3D QSAR) approaches to the problem. The research in this field is funded by a CICYT grant and by Fundació Marató de TV3.

Collaborative software in drug design - LINK3D

This research group has coordinated the EU-founded project LINK3D, who has successfully developed a collaborative software in the area of drug design and development. LINK3D allows drug discovery and development professionals to share data in real-time and in a secure manner, thorugh interactive and dynamic discussions, independently of their location or of the platforms they use.