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 methods that contribute to designing 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 on 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, founded in 2006 and currently employing ten people, seven of whom are former PhD students or post-doctoral researchers of the group. The company develops and markets the CLARITY® intelligence and discovery platform for large-scale prediction of the pharmacology, safety, and diseases of small-molecule pharmaceuticals and cosmeceuticals, currently in use worldwide by sixteen big pharma, small and medium biotech companies, academic centers, and not-for-profit organizations, such as the FDA.


Xavier Jalencas Giménez (Researcher)

Andreu Bofill Pumarola (PhD Student)

María José Falaguera Mata (Technician)


Main Publications

• Antolín AA, Mestres J. Dual Inhibitors of PARPs and ROCKs. ACS Omega 2018; 3: 12707-12712. SJR: 0,749. Q1.

• Reyes-Resina I, Samadi A, Navarro G, Saadeh HA, Khasawneh MA, Mestres J, Marco-Contelles J, Franco R. Identification of a Tool Compound to Study the Mechanisms of Functional Selectivity between D-2 and D-3 Dopamine Receptors. ACS Omega 2018; 3(12): 17368-17375. SJR: 0,749. Q1.

Ongoing Research Projects

• El impacto del metaboloma endógeno sobre la farmacología y seguridad de pequeñas moléculas exógenas

- Financing institution: Ministerio de Economía y Competitividad. SAF2017-83614-R

- Period: from 2018 to 2020

- Principal investigator: Mestres López, Jordi

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

- Coordinator: Academic Medical Center of the University of Amsterdam (NL)

- Financing institution: European Union (733381)

- Period: from 2017 to 2021

- Principal investigator from IMIM: Mestres López, Jordi

• EU-OPENSCREEN DRIVE: Ensuring Long-Term Sustainability of Excellence in Chemical Biology within Europe and Beyond

- Coordinator: Forschungsverbund Berlin e. V. (Germany)

- Financing institution: European Union (INFRADEV-03-2018-2019)

- Period: from 2019 to 2022

- Principal investigator from IMIM: Mestres López, Jordi

• EOSC-Life: Providing an Open Collaborative Space for Digital Biology in Europe

- Coordinator: ELIXIR @ European Molecular Biology Laboratory (UK)

- Financing Institution: European Union (INFRAEOSC-04-2018)

- Period: from 2019 to 2022

- Principal investigator from IMIM: Mestres López, Jordi

Participation in Research Networks

• EU-OPENSCREEN: European Infrastructure of Open Screening Platforms for Chemical Biology (261861)

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 (2017-2020)

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

- Principal investigator: Sanz Carreras, Ferran


• Carrascosa MC. Next generation of informatics tools for big data analytics in drug discovery. Universitat Pompeu Fabra

- Director: Mestres López, Jordi

- Date of defense: 20/03/2018



• Jordi Mestres obtained the Advanced Research Acreditation by the Agència per a la Qualitat del Sistema Universitari de Catalunya (AQU). December 11th, 2018.

• Jordi Mestres was appointed by the QSAR & Modeling Society to be the Organizer of the European QSAR Symposium that will take place in Barcelona on September 2020. October 2nd, 2018.

• Jordi Mestres was admitted as a Fellow of the Royal Society of Chemistry. June 12th, 2018.


• Falaguera MJ. Identification of the core chemical structure in SureChEMBL patents. Pompeu Fabra University.

- Director: Mestres López, Jordi

- Date of defense: 02/07/2018.

Invited Presentations at International Conferences

• Annual Meeting of the Chem-Bio Informatics Society. Tokyo, Japan. Invited conference: Identification of safety events linked to drug classes. Mestres J. October 9-12, 2018.

Attendance to Courses

• Summer Course on Quantitative Pharmacology. Pamplona, Spain. Falaguera MJ. July 2-5, 2018.

• PRBB Intervals Course: Scientific Writing. Falaguera MJ. November 9, 16, 23, 30, 2018.




C/ Doctor Aiguader, 88

08003 Barcelona

(+34) 93 316 04 00