Systems Pharmacology

Research group

Group Leader

Jordi Mestres López

The Systems Pharmacology group, led by Dr. Jordi Mestres, performs research at the interface between chemistry, biology and informatics to develop novel computational approaches to design safer, more efficacious, personalized drugs. In this respect, the group is actively involved in several initiatives to explore the potential of microbial organisms as natural sources for new drugs and to investigate the mechanisms of action leading to severe adverse drug reactions and drug-drug interactions, with special emphasis in cardiotoxicity and hepatotoxicity. Current efforts are focused on ultimately gaining a better understanding of drug polypharmacology in the context of biological systems as a means to advance towards precision medicine. The group is also the seed of the biotech Chemotargets S.L., the developer of the CT-link software for large-scale prediction of secondary pharmacology and drug safety.


Albert Antolín Hernández (Researcher)

Andreu Bofill Pumarola (Technician)

Xavier Jalencas Giménez (Researcher)

Joaquim Olivés Farrés (Technician)

Viktória Szabó (Technician)


more info

Main Publications

• Antolín AA, Workman P, Mestres J, Al-Lazikani B. Polypharmacology in Precision Oncology: Current Applications and Future Prospects. Curr Pharm Des 2016; 22(46): 6935-6945. IF 3.052. Q2.

• Bousquet J, Antó JM, Akdis M, Auffray C, Keil T, Momas I, Postma D, Valenta R, Wickman M, Cambon-Thomsen A, Haahtela T, Lambrecht BN, Lodrup-Carlsen K, Koppelman GH, Sunyer J, Zuberbier T, Annesi-Maesano I, Arno A, et al. Paving the way of systems biology and precision medicine in allergic diseases: The MeDALL success story. Allergy 2016; 71(11): 1513-1525. IF 6.335. Q1.

• Remez N, Garcia-Serna R, Vidal D, Mestres J. The In Vitro Pharmacological Profile of Drugs as a Proxy Indicator of Potential In Vivo Organ Toxicities. Chem Res Tox 2016; 29(4): 637-648. IF 3.025. Q2.

• Van Voorhis WC, Adams JH, Adelfio R, Ahyong V, Akabas MH, Alano P, Alday A, Alemán Resto, Alsibaee A, Alzualde A, Andrews KT, Avery SV, Avery VM, Ayong L, Baker M, Baker S, Ben Mamoun C, Bhatia S, Bickle Q, et al. Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond. PLoS Pathog 2016; 12(7): e1005763. IF 7.003. Q1.

Ongoing Research Projects

• Systems Approaches to Early Predictive Safety of Small Molecules for Human and Environmental Health

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

− From 2015 to 2017

− Principal investigator: Mestres López, Jordi

Participation in Research Networks

• BACFITERed: Network of Excellence for the Exploitation of Bacteria with Therapeutic Purposes

− Ministerio de Economía y Competitividad (SAF2014-56716-REDT)

− From 2015 to 2016

− Coordinator: Veiga Chacón, Esteban (CNB)

Group’s Recognitions

• Officially recognised as a consolidated research group by the Generalitat de Catalunya: Grup de Recerca en Biomedicina Computacional (2014-2017)

− Agència de Gestió d'Ajuts Universitaris i de Recerca (SGR 1161)

− Principal investigator: Sanz Carreras, Ferran


• Remez N. Drug Design at Biological Systems Level. Pompeu Fabra University

− Director: Mestres López, Jordi

− Date of defense: 8/2/2016


• Peiró S, Mestres J, Cebrià JP, Iturbide A, Antolín AA. Zonisamide for Use in the Treatment of Breast Cancer

− Application No: EP 16382191.1-1453

− Date: 17/10/2016

− Applicant: Fundació Institut Mar d’Investigació Mèdica


Invited Conferences

• Mestres J. Large-Scale Predictive Drug Safety. World Preclinical Congress Europe. Lisboa (Portugal): 14-16/11/2016 (


Editorial and Advisory Boards

• Mestres J. Editor of Molecular Informatics (

• Mestres J. Member of the SAB of the Chemical Probes Portal (


Technology Transfer

• Mestres J. Founder and President of Chemotargets SL (

C/ Doctor Aiguader, 88

08003 Barcelona

(+34) 93 316 04 00