Group Leader

Manuel Pastor Maeso

The Pharmacoinformatics group is devoted to the development and application of computational methodologies in the area of drug design and development.

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 current technology allow us only to obtain approximate representations of the complex biological phenomena that are the focus of interest in the development of new drugs.

The Pharmacoinformatics group aims to improve the current State of the art with a pragmatic approach. We want to develop useful tools that increase the efficiency of the pharmaceutical R&D process. At the same time, the need to produce robust models led us to go beyond 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.



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Núria Boada Centeno (Researcher)

Main Publications with IMIM

• Sanz F, Pognan F, Steger-Hartmann T, Díaz C, Cases M, Pastor M, Marc P, Wichard J, Briggs K, Watson DK, Kleinöder T, Yang C, Amberg A, Beaumont M, Brookes AJ, Brunak S, Cronin MTD, Ecker GF, Escher S, Greene N, Guzman A, Hersey A, Jacques P, Lammens L, Mestres J, Muster W, Northeved H, Pinches M, Saiz J, Sajot N, Valencia A, van der Lei J, Vermeulen NPE, Vock E, Wolber G, Zamora I, eTOX. Legacy data sharing to improve drug safety assessment: the eTOX project. Nat Rev Drug Discov 2017; 16(12): 811-812. IF 57.0. D1.

• Guixà-González R, Albasanz JL, Rodríguez-Espigares I, Pastor M, Sanz F, Martí-Solano M, Manna M, Martinez-Seara H, Hildebrand PW, Martín M, Selent J. Membrane cholesterol access into a G-protein-coupled receptor. Nat Commun 2017; 8: 14505. IF 12.124. D1.




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