The PharmacoInformatics laboratory is devoted to the development and implementation of computational methodologies in the area of drug design and development.

Nowadays, computational methodologies are widely used in pharmaceutical research. From the initial stages of target validation to safety studies, in silico methods are an integral part of the R&D. Unfortunately, in most cases, the usefulness of these methods is limited by the large complexity of the biological subjects and the multiple biological scales involved in observable outcomes.

In this context, the PharmacoInformatics laboratory aims to improve the current state-of-the-art by developing computational tools based on multi-scale representations of phenomena that go beyond the classic reductionist approaches. We also implement these methodologies in user-friendly software suitable for academic and corporate environments.

Manuel Pastor is the group leader.


  • The H2020 project RISK-HUNT 3RRISK assessment of chemicals integrating HUman centric Next generation Testing strategies promoting the 3Rs Activity. RISK-HUNT3R builds on the outcomes of the Horizon 2020 toxicological flagship project EU-ToxRisk, ended by the end of 2021.
  • The IMI project eTRANSAFE: Enhancing Translational Safety Assessment through Integrative Knowledge Management, aims to develop an advanced data integration infrastructure together with innovative computational methods to improve the security in drug development process.
  • The EU-ToxRisk project, that 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.
  • The iPiE project, which goal is to develop a framework that will provide methodologies to prioritise new and existing medicinal compounds for a comprehensive environmental risk assessment.

Software developed

  • FLAME: an open source framework for model development, hosting, and usage in production environments.
  • eTOXlab 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, is a tool for assessing the reliability of drug property predictions obtained by in silico methods.

The members of the group belong to UPF .

The web page of the group is

Research groups

Comparative and functional genomics

During the last years the genomic revolution has provided unique research opportunities unthought-of before....

Structural Bioinformatics

Led by Baldo Oliva and dedicated to the analysis and modelling of protein 3D structures,...


Led by Manuel Pastor and focused on development and application of pharmacoinformatic methods in the...

Integrative Biomedical Informatics

Led by Ferran Sanz and dedicated to the generation and execution of research initiatives for...

GPCR Drug Discovery

Led by Jana Selent and focussed on the functionality of G protein coupled receptors (GPCRs)...

Functional Genomics

The research focus of the Functional Genomics group led by Robert Castelo is the development...