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Image: IRB Barcelona.

Researchers at IRB Barcelona develop an open-access tool to accelerate drug discovery

Researchers from the Institute for Research in Biomedicine (IRB Barcelona) at PCB, headed by ICREA researcher Patrick Aloy, have developed the Chemical Checker, an on-line open-access tool that provides harmonized and ready-to-use information on more than 1M small molecules in a wide range of biological settings.


Knowledge of how a molecule interacts with the organism is crucial in order to consider its therapeutic potential. Headed by ICREA researcher Patrick Aloy, the Structural Bioinformatics and Network Biology (SBNS) lab at IRB Barcelona has presented the Chemical Checker, an on-line open-access tool that provides information on the effects exerted by more than 1M compounds in a wide range of biological settings.

The Chemical Checker, published in Nature Biotechnology, offers a rich portrait of the small molecule data available in the public domain, opening an opportunity for making queries that would otherwise be impossible using chemical information alone.

The SBNB lab has already proven the tool’s potential by reverting Alzheimer’s disease’s gene alterations in vitro, using approved drugs and experimental compounds. These scientists have also identified several compounds that could potentially substitute ‘biologics’ as treatments, such as antibody therapies, which show high specificity and efficiency, but are expensive and prone to pharmacokinetic issues.

“We envision many applications for the Chemical Checker in the drug discovery process,” explains Aloy “such as the formulation of logical queries to prioritize drug repositioning and combination opportunities, based on desired bioactivity traits.”

The Chemical Checker has already led to a collaboration with Amazon to make available an open access database to provide researchers from around the world with an expanded portfolio of molecules with the potential to fight COVID-19. Amazon’s expertise in text-mining, machine learning and natural language understanding has allowed the automatic analysis of scientific articles to be incorporated into the Chemical Checker. The COVID platform is available here:

► Reference article: Miquel Duran-Frigola, Eduardo Pauls, Oriol Guitart-Pla, Martino Bertoni, Víctor Alcalde, David Amat, Teresa Juan-Blanco & Patrick Aloy. “Extending the small-molecule similarity principle to all levels of biology with the Chemical Checker“. Nature Biotechnology (2020) DOI:10.1038/s41587-020-0502-7

► For further information: Barcelona website [+]