Systems Pharmacology

Group Leader

Jordi Mestres López

The Research Group on Systems Pharmacology 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 12 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 21 big pharma, small and medium biotech companies, academic centers, and not-for-profit organizations, such as the FDA.

 Research group


Andreu Bofill Pumarola (PhD Student)

Emilio Centeno Ortiz (Technician)

María José Falguera Mata (Technician)


Main PublicationsOngoing Research ProjectsThesesAppointmentsOutreach 


Main Publications

• Bofill A, Jalencas X, Oprea TI, Mestres J. The human endogenous metabolome as a pharmacology baseline for drug discovery. Drug Discov Today 2019; 24(9): 1806-1820. (Highlighted in the Editorial of the same issue in Drug Discovery Today 2019 and in Nature Reviews Drug Discovery 2019). IF 6.88. D1.

• Olivés J, Mestres J. Closing the Gap between Therapeutic Use and Mode of Action in Remedial Herbs. Front Pharmacol 2019; 10: 1132. IF 3.845. Q1.

• Dyballa S, Miñana R, Rubio-Brotons M, Cornet C, Pederzani T, Escaramis G, Garcia-Serna R, Mestres J, Terriente J (2019). Comparison of Zebrafish Larvae and hiPSC Cardiomyocites for Predicting Drug-Induced Cardiotoxicity in Humans. Toxicol Sci 2019; 171(2): 283-295. IF 3.564. Q1.

• Vogt I, Mestres J. Information Loss in Network Pharmacology. Mol Inf 2019; 38(7):e1900032. (Journal cover of Volume 38, Issue 7, July 2019). IF 2.375. Q1.

• Brennecke P, Rasina D, Aubi O, Herzog K, Landskron J, Cautain B, Vicente F, Quintana J, Mestres J, Stechmann B, Ellinger B, Brea J, Kolanowski JL, Pilarski R, Orzaez M, Pineda-Lucena A, Laraia L, Nami F, Zielenkiewicz P, Paruch K, Hansen E, von Kries J, Neuenschwander M, Specker E, Bartunek P, Simova S, Lesnikowski Z, Krauss S, Lehtiö L, Bilitewski U, Brönstrup M, Taskén K, Jirgensons A, Lickert H, Clausen MH, Andersen JH, Vicent MJ, Genilloud O, Martínez A, Nazaré M, Fecke W, Gribbon P. EU-OPENSCREEN: A Novel Collaborative Approach to Facilitate Chemical Biology. SLAS Discov 2019; 24(3): 398-413. IF 2.192. Q3.

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Ongoing Research Projects

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

- Financing institution: European Commission (INFRAEOSC-04-2018)

- Period: from 2019 to 2022

- Principal investigator at IMIM: Mestres López, Jordi

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

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

- Period: from 2019 to 2022

- Principal investigator at IMIM: Mestres López, Jordi

• The impact of the endogenous metabolome on the pharmacology and safety of exogenous small molecules

- Financing institution: Ministerio de Economía y Competitividad

- Period: from 2018 to 2020

- Principal investigator: Mestres López, Jordi

• ESCAPE-NET: European sudden cardiac arrest network: towards prevention, education and new treatment

- Financing institution: European Commission (H2020)

- Period: from 2017 to 2021

- Principal investigator at IMIM: Mestres López, Jordi

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• Szabo V. Polypharmacy in the elderly: data, models and strategies. Universitat Pompeu Fabra

- Director: Mestres López, Jordi

- Date of defense: 13/03/2019


• Jordi Mestres. Member of the Scientific Advisory Board, ChemBioFrance. October 2019.


Conferences, Seminars and Courses

• Jordi Mestres. Invited Conference. A structure-based machine-learning approach to design ligands for new emerging and difficult targets. Chem-Bio Informatics Society Annual Meeting. Tokyo, Japan, 21-25 October 2019.

• Jordi Mestres. Invited Conference. Why do drugs have the affinities they have? Drug Discovery: Current Trends and Future Prospects. Tucson (AZ), USA, 21-24 February 2019.






C/ Doctor Aiguader, 88

08003 Barcelona

(+34) 93 316 04 00