Protein structure models, biophysical data
and high-performance computing
for drug design

AIC2022 International School

Designing putative drugs for a specific protein target represents one of the main challenges for medical and pharmaceutical research, with obvious impacts for the drug discovery industry.

Since the 3D structure of proteins have become available, biologists, chemists and physicists have tried to make use of high resolution structural data to get reliable predictions of putative ligand structures that can interact with the bio-macromolecular target as well as to evaluate the strength of the protein-ligand interactions. The exponential growth of experimental structural models of macromolecular targets, obtained by X-ray crystallography and cryo-electron microscopy and the development of high performing computational methods for drug design provide a wealth of information and tools that can be exploited in a structure-based drug development pipeline. In parallel, the striking recent developments in artificial intelligence algorithms for computational protein modeling can generate reasonably accurate models for the proteins whose structure is not yet known, further enlarging the pool of available targets and thus significantly contributing to drug design efforts

The AICS2022 school focuses on the exploitation of protein structures, from crystallography, electron microscopy as well as biophysical data, molecular modeling and dynamics, for drug discovery; the aim of the school is to introduce young researchers from chemistry, structural biology, biophysics and biochemistry to the latest developments in the field, and provide a theoretical and practical overview of state-of-the-art tools in structure-based drug design, using both computational and experimental  techniques.

Topics will cover the basics principles of macromolecule-ligand interactions, the role of macromolecular crystallography, cryo-electron microscopy, and artificial intelligence-based structure prediction in drug design, small molecules docking, biophysical analysis, ligand fitting into electron density maps, fragment-based drug design, and molecular dynamics approaches. To reinforce and extend the lectures, a number of hands-on computational sessions will be implemented, giving the students the opportunity to use some of the software available and practice what has been presented.

Introduction to course topics

Concepts of protein ligand design from the description of the biophysical interactions to the algorithms used in protein ligand docking.

Biophysical characterization of the protein-ligand adducts and theoretical/practical aspects of fragment based drug design.

Molecular Dynamics applied to drug design

For any queries please contact the Organizing Committee at


Registration deadline: 1st July 2022

                                           (deadline extension 22th July)

Notification of acceptance: 7th July 2022 (25th July)

Payment: 9th July 2022 (27th July)