News articles

Minoryx Therapeutics completes Series A funding of €19.4M ($21.7M)

Funds will help company reach clinical validation for lead candidate in X-ALD, a rare neurodegenerative and life-threatening disease 

Xavier, Daniel and Sergi at Gordon Research Conference 2015

Last July Xavier, Daniel and Sergi participated in the Gordon Research Conference and Seminars (New Frontiers in Computer-Aided Drug Design) that took place in Mount Snow, VT.

Salomé Llabrés PhD Thesis

Last week Salomé Llabrés finished her PhD thesis with the presentation.
It was entitled "Computational Exploration of bioactive compounds: Reactivity and ligand-target interactions".


Marie Curie Innovative Training Network FRAGNET awarded to our group

The EU has granted 3.9 M euro to ICREA Research Professor Xavier Barril, group leader at the University of Barcelona, and colleagues from academia and SMEs from Hungary, The Netherlands, Sweden, Switzerland, and UK. The Marie Curie Innovative Training Network (ITN) FRAGNET will explore new research methods and applications in the emerging field of fragment-based drug discovery. The funds granted to the international consortium will allow the recruitment of 15 PhD for the duration of the project.

People leaving, people coming

Prof. Enrique García has finished his sabbatical year in our group and has returned to Mexico.
After being learning and working for a year with the computational methods we use, he will apply them to his research projects across the Atlantic.
Teo Sanchez has also finished his Master's internship and has gone back to France.

Recommended paper about Binding Free Energies in Solution

As a recommendation by F Javier Luque, we can find here a very fresh paper with comments abut the accuracy of binding free energies in solution. Possibly worth to most of us:

Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods

Gordon Research Conference 2015

Daniel and Sergi have been selected for participating in the 2015 Gordon Research Conference and Seminars: New Frontiers in Computer-Aided Drug Design.

Xavier had already been invited to give a talk entitled "High-Throughput Virtual Dissociation Experiments: Application to Fragment Screening".

Calçotada 2012

For the second year, we gathered in Montferri to eat calçots and have a good time together. 

Pictures courtesy of Jordi

our work on druggability cited as of outstanding interest in a recent review

Both of our J Med Chem druggability papers have been cited in the most recent review on druggability. The review appeared in Current Opinion in Chemical Biology and was published by the group at Pfizer behind the often cited 2007 paper on druggability in Nature Biotechnology (Cheng et al, Nat Biotech, 2007).

Our most recent paper including the collaborative dataset (DCD), the druggability in fpocket and new insights in the importance of polar atoms got cited as paper of outstanding interest and of significant contribution to the field.

For further reading :

fpocket at the 2011 Molecular Informatics Open Source Software Conference

The fpocket project has been invited by the Wellcome Trust to the Molecular Informatics Open Source Software Conference, that took place in 2011 in Hinxton, Cambridge (UK). This conference (more information can be found here) had key speakers from various well known open source projects in the chemoinformatics and structural bioinformatics field, like CDK, RDKit, OpenBabel, Cinfony, Gromacs, KNIME, Taverna and many more.

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