Thesis lecture of José Jiménez on October 24th: "Machine learning in structural biology and chemoinformatics"

Next thursday, 24th of October at 10:00 AM, José Jiménez, member of the Computational Science Group of GRIB will defense his thesis "Machine learning in structural biology and chemoinformatics" at the Xipre room on the first floor of PRBB. You are all invited to this event.


Deep learning approaches have become increasingly popular in the last years thanks to their state-of-the-art performance in fields such as computer vision and natural language understanding.

The first goal of this thesis was to adapt such approaches, and particularly those used in image recognition, to the domains of structural biology and chemoinformatics. We do so by the development of a novel three-dimensional biomolecular representation that can be used in conjunction with 3D-convolutional neural networks for a variety of tasks. We test the applicability of such methods in several relevant problems in the early drug discovery pipeline, such as protein binding site prediction, protein-ligand binding affinity prediction, drug selectivity elucidation and molecular generative models. The second goal of this thesis was to facilitate the use and accessibility of such tools by their implementation and deployment in an easy-to-use web application.

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