Strategic Research

PharmacoInformatics Group of GRIB

The main specialty of the PharmacoInformatics Group of GRIB is the development and application of pharmacoinformatic methods in the field of drug discovery and development. We have long experience in the building of quantitative structure activity relationships (QSAR) methods and the development of new molecular descriptors (e.g. GRIND) as well as the development and implementation of computational approaches (e.g. ADAN, eTOXlab). Our group has also experience in scientific software development and has created original solutions for the deployment of self-contained prediction models in corporate environments. In the last years we have participated in some of the most important European projects in toxicology, gaining a unique experience in the application of computational approaches in safety assessment in the pharmaceutical area and in eco-toxicity.

The PharmacoInformatics group led by Manuel Pastor, is integrated in the Research Programme on Biomedical Informatics, GRIB. The GRIB is a joint research programme of the Hospital del Mar Medical Research Institute (IMIM) and the Department of Experimental and Health Sciences of the Universitat Pompeu Fabra. The GRIB mission is to develop and apply computational methods and information technologies for a better understanding and prediction of biological phenomena, giving especial emphasis to those related to the human diseases, their prevention, diagnosis and pharmacological treatment.   

Main projects

  • 1.

    eTOX: Integrating bioinformatics and chemoinformatics approaches for the development of expert systems allowing the in silico prediction of toxicities.

    This IMI project aims to develop a drug safety database from the pharmaceutical industry legacy toxicology reports and public toxicology data; innovative in silico strategies and novel software tools to better predict the toxicological profiles of small molecules in early stages of the drug development pipeline.

  • 2.

    iPiE: Intelligence-led Assessment of Pharmaceuticals in the Environment

    The iPiE project goal is to develop a framework that will provide methodologies to prioritise new and existing medicinal compounds for a comprehensive environmental risk assessment.

  • 3.

    EU-ToxRisk: an integrated european 'flagship' program driving mechanism-based toxicity testing and risk assessment for the 21st century

    This H2020 project intends to become the European flagship for animal-free chemical safety assessment. The project will integrate advancements in cell biology, omics technologies, systems biology and computational modelling to define the complex chains of events that link chemical exposure to toxic outcome.



Bioinformatics expertise:

Group Leader:

Manuel Pastor



Chus Donlo

Bioinformatics services offered

  • eTOXlab

    This is a flexible modeling framework. It was developed for supporting models predicting the biological properties of chemical compounds (e.g. QSAR models) in production environments. It is distributed embedded within a virtual machine containing all required software for building models and using them for prediction.

  • ADAN: Applicability Domain ANalysis

    This is a tool for assessing the reliability of drug property predictions obtained by in silico methods.