Systems Pharmacology

Research group

Group Leader

Jordi Mestres López

The Research Group on Systems Pharmacology, led by Dr Jordi Mestres, conducts research at the interface between chemistry, biology and informatics to develop novel computational approaches to design safer, more efficacious, drugs. In this respect, the group is actively involved in several initiatives to explore the mechanisms of action leading to severe adverse drug reactions, with special emphasis in cardiotoxicity and hepatotoxicity, and to investigate the impact of the human endogenous metabolome on the efficacy and safety of drugs. Current efforts are focused on ultimately gaining a better understanding of drug polypharmacology within the context of biological systems as a means of advancing towards precision medicine.

The group is also the seed of the biotech company Chemotargets, SL, the developer of the CLARITY® intelligence and discovery platform for the large-scale prediction of the pharmacology, safety, and diseases of small-molecule pharmaceuticals and cosmeceuticals, currently in use by several big pharma, small and medium biotech companies, academic centres, and non-for-profit organizations, such as the FDA.


Xavier Jalencas Giménez (Researcher)

Alejandro Speck (Researcher)

Andreu Bofill Pumarola (PhD Student)

Viktoria Szabo (Technician)


Main Publications

• Anto JM, Bousquet J, Akdis M, Auffray C, Keil T, Momas I, Postma DS, Valenta R, Wickman M, Cambon-Thomsen A, Haahtela T, Lambrecht BN, Lodrup Carlsen KC, Koppelman GH, Sunyer J, et al. Mechanisms of the Development of Allergy (MeDALL): Introducing novel concepts in allergy phenotypes. J Allergy Clin Immun, 2017; 139(2): 388-399. IF 12.485. Q1.

• Sultana J, Calabró M, Garcia-Serna R, Ferrajolo C, Crisafulli C, Mestres J, Trifirò G. Biological substantiation of antipsychotic-associated pneumonia: Systematic literature review and computational analyses. PLoS ONE 2017; 12(10): e0187034. IF 2.806. Q1.

Ongoing Research Projects

• ESCAPE-NET: European Sudden Cardiac Arrest network: towards Prevention, Education and NEw Treatment

- European Commission (733381)

- From 2017 to 2021

- Principal investigator: Mestres López, Jordi

• Aproximaciones de sistemas a la predicción avanzada de la seguridad de pequeñas moléculas para la salud humana y ambiental

- Ministerio de Economía y Competitividad (BIO2014-54404-R)

- From 2015 to 2017

- Principal investigator: Mestres López, Jordi


Group’s Recognitions

• Our research group is part of the Grup de Recerca en Biomedicina Computacional, officially recognised as a consolidated research group by the Generalitat de Catalunya (2017-2019)

- Agència de Gestió d'Ajuts Universitaris i de Recerca (SGR 0519)

- Principal investigator: Sanz Carrera, Ferran



• Olivés J. Endogenous Metabolites in Drug Discovery: from Plants to Humans. Pompeu Fabra University

- Director: Mestres López, Jordi

- Date of defense: 30/01/2017



Book Chapters 2017

• Antolín AA, Mestres J. The polypharmacology gap between chemical biology and drug discovery. In Computational Tools for Chemical Biology. S. Martín-Santamaría (Ed.), Royal Society of Chemistry: London, 2017, Vol. 3, pp. 349-370.


• Bofill A. Impact of Ligand-Binding on Protein-Protein Interactions. Pompeu Fabra University

- Director: Mestres J

- Date of defense: 03/07/2017.

Invited Presentations at International Conferences

• Computer-Aided Drug Design Gordon Research Conference. Mount Snow (VT), USA. Invited conference: Systems Pharmacology Approaches to Personalized Medicine, Mestres J. July, 16-21, 2017.

• BigChem Workshop. Barcelona, Spain. Invited conference: Large-Scale Predictive Drug Safety, Mestres J. April, 19-21, 2017.

• 31st Molecular Modeling Workshop. Erlangen, Germany. Invited keynote conference: Systems Approaches to Drug Safety, Mestres J. March, 27-29, 2017.

• BIO-Europe Spring. Barcelona, Spain. Invited conference: Precision modeling for personalized medicine, Mestres J. March, 20-22, 2017.



C/ Doctor Aiguader, 88

08003 Barcelona

(+34) 93 316 04 00