School content and expected outcomes

The second edition of the Advanced school in Drug Research and Development, entitled “Enzyme Inhibition at the boundary between Chemical Biology and Drug Discovery” is specifically addressed to PhD students and professionals interested in achieving a firm grasp of the latest developments of computer-aided drug design and biophysical methods in drug discovery, with a particular focus on the theme of enzyme inhibition.

The program of the school is developed in two integrated thematic areas addressed by frontal lessons and workshops (in presence) and online activities, focused on the meeting point between in silico simulations and experimental approaches to drug design and discovery.

• The first thematic area provides an overview on the most relevant approaches and techniques currently used in computational drug design. Lessons and practical workshops (organized in collaborations with SCHRODINGER and ACELLERA) will be focused on Structure-based drug design approaches (docking, molecular dynamics simulations, free-energy perturbations) as well as on Chemoinformatics with particular emphasis given to the use of QM/MM hybrid approaches and enhanced sampling methods in scenarios of de novo design and characterization of the mechanism of action of enzyme inhibitors.
• The second thematic area will face the most significant methodological and technological advances in the field of biophysical methods applied to the field of drug discovery. Frontal lessons will come into contact with orthogonal and yet complementary approaches such as fluorimetry, mass spectrometry, NMR, surface plasmon resonance, and microscale thermophoresis. 

The third thematic area addressed in 2024 will be devoted to the development and optimization of chemometric methods for the analysis of big data on high performance computing (HPC) architectures.

Expected outcomes

The international and multi-disciplinary approach of the school will ensure a stimulating environment, in which the participants will meet different aspects of the drug design and development processes.

In addition to lectures by experts, during the workshops the participants will get in touch with real cases presented and discussed by people working in the field, promoting the exchange of experiences, and the consolidation of the topics discussed during the seminars.