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01/03/2010 - General information

iPHACE, Software to Visually Explore Pharmacological Space

iPHACE captures the information from the combination of different data sources

On 15 February, the international journal Bioinformatics, one of the best in the field of mathematics and computational biology, published an article on a web application developed by the Laboratorio de Quimiogenómica, directed by Jordi Mestres, which is part of the IMIM-UPF Biomedicine IT Research Group (GRIB).

Entitled "iPHACE: Integrative Navigation in Pharmacological Space", the article describes the functionalities of this new tool that makes it possible to graphically explore the space generated by the interactions of drugs with the proteins for which they have affinity.

Historically, the few resources dedicated to studying pharmacological profiles on broad groups of proteins and the high costs of these experiments led to the idea that drugs selectively acted on one or just a few target proteins. Today, the lower costs and the rise of various initiatives to gather public information which was until now scattered throughout articles in this field have resulted in the creation of large interaction data repositories that are growing every day.

This data can normally be consulted on independent websites; but in order to analyse this large volume of information and get a global idea, new integrative tools must be developed. It was with this intention that iPHACE was developed.The first version contains information on approximately 750 drugs towards some 180 target proteins.

The first step consists of capturing the relevant information contained in the different information storage systems or repositories and giving it a common format. Afterwards, the different elements are arranged according to suitable classification schemes and they are presented to the user in order to extract the associated information. Once this is done, all the data is loaded into the tool database and can then be freely queried via the website.

For example, iPHACE allows you to view the list of proteins associated with the drugs that have an affinity for a specific target protein. At the same time by applying a structural filter, you can study which of the drug’s target proteins contain a certain chemical structure. Going even further beyond this, one of the most innovative characteristics of this application is the possibility of comparing the pharmacological profiles of the different drugs, which allows you to highlight relationships that would go unnoticed if the affinities were considered individually.

Reference work:

Ricard Garcia-Serna, Oleg Ursu, Tudor I. Oprea and Jordi Mestres (2010), " iPHACE: integrative navigation in pharmacological space", Bioinformatics, doi:10.1093/bioinformatics/btq061

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