Contacts:
Supervisor(s):
Professor Tiziano Tuccinardi
PhD project Title:
Application of advanced computational techniques in drug design
Abstract of the PhD project:
My PhD project regards the application of advanced computational methods in drug discovery. In the pharmaceutics development process, in silico techniques help researchers to shrink resources outlay while enhancing the efficiency and effectiveness of the entire process. The contribution of computational methodologies emerges at various points of the drug development pipeline. For example, these methods can support a rational optimization of active compounds by providing information on how the ligand interacts with its target, or they can even be used to identify highly promising active compounds from a database of millions of molecules in a fast and efficient way that does not require any financial cost. In this scenario, machine learning has emerged as a valuable approach due to the possibility to use existing information to develop a model able to perform predictions on unknown data. Machine learning models can be used not only for compound activity predictions, but also for forecasting important properties such as the toxicological profile. Therefore, the aim of my research project is to take advantage of this plethora of in silico methodologies to boost pharmaceutics exploration.
Publications link:
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