Associated Research Group

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.


Núria Boada Centeno (Researcher)

Juan Manuel Ramírez Anguita (Technician)

Jana Selent (Researcher)

Main Publications with IMIM

• Carrió P, Sanz F, Pastor M. Towards a unifying strategy for the structure-based prediction of toxicological endpoints. Arch Toxicol 2016; 90(10): 2445-2460. IF 6.637. Q1.

• Guixà-González R, Javanainen M, Gómez-Soler M, Cordobilla B, Domingo JC, Sanz F, Pastor M, Ciruela F, Martínez-Seara H, Selent J. Membrane omega-3 fatty acids modulate the oligomerisation kinetics of adenosine A2A and dopamine D2 receptors. Sci Rep 2016; 6: 19839. IF 5.228. Q1.

• Martí-Solano M, Schmidt D, Kolb P, Selent J. Drugging specific conformational states of GPCRs: challenges and opportunities for computational chemistry. Drug Discov Today 2016; 21(4): 625-631. IF 5.625. Q1.

• Pegueroles C, Ferrés-Coy A, Martí-Solano M, Aquadro CF, Pascual M, Mestres F. Inversions and adaptation to the plant toxin ouabain shape DNA sequence variation within and between chromosomal inversions of Drosophila subobscura. Sci Rep 2016; 6: 23754. IF 5.228. Q1.

• Villanueva E, Martí-Solano M, Fillat C. Codon optimization of the adenoviral fiber negatively impacts structural protein expression and viral fitness. Sci Rep 2016; 6: 27546. IF 5.228. Q1.

Ongoing Research Projects with IMIM

• La modulación alostérica del receptor D2 de la dopamina forma parte del mecanismo de acción del litio: de la evidencia molecular a la neuroimagen funcional

− Fondo de Investigación Sanitaria. ISCIII (PI15/00460)

− From 2016 to 2018

− Principal investigator: Selent, Jana


• Deciphering the molecular mechanism of Antipsychotic Drug Action

− Fondo de Investigación Sanitaria. ISCIII (CP12/03139)

− From 2013 to 2017

− Principal investigator: Selent, Jana

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