La representació de les molècules per mitjà de descriptors moleculars és la base de moltes de les eines computacionals pel disseny de fàrmacs. Aquests mètodes computacionals es basen en l'abstracció de l'estructura química ...

In this thesis we apply molecular dynamics (MD) simulations and other in silico techniques in drug discovery. Specifically, (a) we developed an algorithm to detect cryptic pockets based on MD simulations of the protein ...

Human growth hormone (GH) participates in human longitudinal growth, lipid and carbohydrate metabolism, and comprises a remarkably number of proteins with similar sequences, generated either genetically or post-translationally, ...

The avalanche of data that followed the sequencing of the human genome has revealed an overwhelming biological complexity. No simple molecular explanation exists for most of the diseases and, in consequence, simple therapies ...

Cocaine addiction is a chronic, relapsing disease characterized by the compulsive seeking and use of the drug despite its harmful consequences. Currently, there are no approved pharmacotherapies available for the treatment ...

Dual-Spiral Dual-Energy Computed Tomography is an emerging technology that is being introduced in Radiotherapy Departments of hospitals because of its cost and simplicity. There is still a lack of literature about its ...

Serologic tests detecting anti- T. gondii IgM are the gold standard for the diagnosis of acute toxoplasmosis. Nevertheless, most commercial kits are based on lysate antigens obtained from tachyzoites grown in mice or tissue ...

Positron emission tomography (PET) has been well established the last years as a powerfull tool in research and clinical applications. Advances in technology have enabled the use of small animal PET imaging in preclinical ...

Anabolic androgenic steroids (AAS) are widely used by athletes to enhance sports performance. In this thesis, different studies were performed to evaluate the potential of the direct detection of phase II metabolites by ...

Designing novel drugs is a complex process which requires finding molecules in a vast chemical space that bind to a specific biomolecular target and have favorable physio-chemical properties. Machine learning methods can ...