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| About Xavier Barril (University of Barcelona) |
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Xavier Barril is an ICREA Research Professor at Barcelona University’s School of Pharmacy. In 2001 he earned his Ph. D. from the University of Barcelona (Spain) for theoretical studies on the ligand-receptor molecular recognition process. He then joined the Applications Modelling team at Vernalis (Cambridge, UK). In his role as Molecular Modeller he was involved in a range of projects, mainly in the oncology area, including the discovery and optimization of Hsp90 inhibitors currently licensed to Novartis. In 2004 he was promoted to Senior Scientist. In October 2005 he was appointed ICREA Research Professor and moved back to academia. His main research interests are the chemical validation of new therapeutic targets, the integration of experimental and computational methods for drug design and the development of computational chemistry techniques. He has co-authored more than 30 publications, including research papers, reviews and book chapters, as well as a number of patents. He also acts as consultant for pharmaceutical companies.
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Fragment Evolution Strategies: Mastering Hyperspace Jumps
Xavier Barril, ICREA Research Professor, Departament de Fisicoquimica, Facultat de Farmacia, Universitat de Barcelona, Av. Joan XXIII s/n, 08028 Barcelona, Spain
Fragment Screening technologies have practically eradicated the problem of finding starting points, but the compounds identified in this manner start the race to become drug candidates way behind traditional hits. The process from fragment to lead is not only lengthier than going from hit to lead, but also it is much broader in scope, as it involves a much larger fraction of the chemical space. It is therefore crucial to find a fragment evolution strategy that can navigate through chemical space, producing lead compounds in the shortest possible amount of time and with a minimum use of resources. Several strategies to achieve that goal will be reviewed and evaluated in terms of their readiness, cost, chances of success and chemical novelty.
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