Development of improved methodologies for the discovery of novel bioactive compounds and their application to problems of biomedical relevance.
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Author/sDen Haan, Helena
Enfermedad de Fabry
Chemoinformatics is a discipline that has positioned itself both in the world of aca- demic research and in the industrial field as a fundamental tool given its high effi- ciency/cost ratio. However, it also has certain limitations that have been addressed in the development of this industrial thesis. The principal objective on which this work is based is fundamentally to apply methodological improvements in chemoinformatic techniques for the discovery of new bioactive compounds against different therapeutic targets, both in an academic and industrial context. The computational techniques used are based on both ligand structure (phar- macophore modeling, QSAR, three-dimensional similarity) and protein structure (docking and molecular dynamics). Some of the therapeutic targets studied have been Zika virus protease NS2B-NS3, acetyl and butyrylcholinesterase enzymes, the α-galactosidase enzyme and various proteins involved in diabetes. The first contribution of this thesis (which...