Skalic, Miha (Date of defense: 2019-07-30)
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 ...
Jiménez Luna, José (Date of defense: 2019-10-24)
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 ...
Martínez Rosell, Gerard (Date of defense: 2017-12-20)
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 ...