The Systems pharmacology group was established in September 2003. It is part of the Research Programme on Biomedical Informatics (GRIB), one of the research Programmes of the Hospital del Mar Research Institute (IMIM). We perform research at the interface between chemistry and biology, current focus being on the development of biochemoinformatics tools and databases, the topographic analysis of molecular surfaces, and the design of protocols for virtual screening.
Our aim is to develop and apply computational tools for the systematic identification of active molecules for therapeutically relevant target families to be used either upstream as chemical probes for target validation or downstream as hits for lead generation within the drug discovery process.
- EU-ADR ALERT: Early detection of adverse drug events by integrative mining of clinical records and biomedical knowledge The overall objective of this project is the design, development and validation of a computerized system that exploits data from electronic healthcare records and biomedical databases for the early detection of adverse drug reactions. The ALERT system will generate signals using data and text mining, epidemiological and other computational techniques, and subsequently substantiate these signals in the light of current knowledge of biological mechanisms and in silico prediction capabilities. The system should be able to detect signals better and faster than spontaneous reporting systems and should allow for identification of subpopulations at higher risk for ADRs.
- CancerGrid: Grid-aided computer system for rapid anti-cancer drug design The consortium will develop and refine methods for the enrichment of molecular libraries to facilitate discovery of potential anti-cancer agents. Using grid-aided computer technology in conjunction with novel library enrichment methods, the likelihood of finding anti-cancer novel leads will substantially increase, however, the resulting technology will also be useable for other biological targets.
- Desarrollo de nuevas metodologías basadas en el conocimiento para el refinamiento de modelos de proteínas diana y su aplicación al diseño dirigido de compuestos: Modelling protein structures by homology is often the only source of structural information for designing molecules directed to pharmacologically-relevant protein targets or target families. Although methods for protein structure modelling have improved significantly in recent years, the quality of the structural models derived is seldom sufficient for its application to the structure-based design of molecules. However, in parallel to advances in protein structure determination and modelling, a vast number of molecules have been synthesised and characterised over the years and recently tested on biochemical assays for their binding affinity to proteins. The main objective of the project is to incorporate in a systematic manner all the data accumulated on the chemistry site into homology modelling protocols to produce better quality protein models that are consistent with the structural features of known ligands.
- Desarrollo de plataformas tecnológicas comunes dirigidas a la identificación de candidatos a desarrollo preclínico en varias áreas terapéuticas: This project has two main objectives. On one hand, to construct a chemical library annotated to targets directly associated to particular diseases (pain and obesity) and, on the other hand, to design, implement and apply new knowledge-based chemogenomics strategies for the systematic identification of novel hits for certain targets of special therapeutic relevance.
- Desarrollo de una plataforma quimiogenómica para la identificación de fármacos en familias de proteínas: This project aims at developing a chemogenomics platform that, by maximally exploiting the information on targets and ligands available out there, derives knowledge-based rules for the in silico screening of virtual libraries. This will potentially allow the identification of privileged scaffolds tailor-made for entire target families of considerable therapeutic interest, thus offering opportunities not only for lead discovery programs but also for a chemical type of target validation in a chemogenomic fashion.
- INFOBIOMED: structuring European biomedical informatics to support individualised healthcare The INFOBIOMED network aims to set a durable structure for the described collaborative approach at a European level, mobilising the critical mass of resources necessary for enabling the collaborative approach that supports the consolidation of biomedical informatics as a crucial scientific discipline for future healthcare. Pilot applications in particular fields will aim at demonstrating the benefits of a synergistic approach in biomedical informatics.
- Perfilado farmacológico in silico de moléculas para familias de proteínas de especial relevancia para la salud humana: Chemogenomics has recently emerged as a discipline at the interface between chemistry and biology that attempts to exploit the fundamental similarities retained among members of a given protein or among successive proteins of a given pathway for the design of family-directed and/or pathway-directed molecular libraries. The application of chemogenomic strategies to cardiovascular research aims at addressing drug discovery for cardiovascular diseases in a more systematic and knowledge-based manner by establishing a ligand-to-target-to-pathway information continuum for this therapeutic area with the potential of identifying privileged scaffolds present in molecules targeting protein members of target families and pathways associated with cardiovascular diseases.