Rachman, Moira (Date of defense: 2020-09-23)
Fragment-based drug design is an established strategy of finding new drugs. Instead of doing mass screening of chemical libraries containing compounds that are already lead-like, starting from a small ...
Piticchio, Serena (Date of defense: 2021-05-11)
Efficient discovery of bioactive molecules is an essential goal of Computer-Aided Drug Design (CADD). The molecules can be used as chemical probes, to validate novel targets, or as starting points for ...
Miñarro Lleonar, Marina (Date of defense: 2023-02-24)
[eng] Advances in structural and molecular biology have favoured the rational development of novel drugs thru structure-based drug design (SBDD). Particularly, computational tools have proven to be rapid ...
Majewski, Maciej (Date of defense: 2020-07-17)
The relevance of structural stability in drug design has been shown by the use of DUck in virtual screening campaign, as reported previously. The method provides a fast and easy way to assess hydrogen ...
Schmidtke, Peter (Date of defense: 2011-10-14)
El trabajo presentado en esta tesis cubre varios campos de investigación relacionados con el desarrollo de moléculas bioactivas. Se compone de cinco partes distintas que se resumen aquí. Predicción ...