Scientific Report

The Course, the 58th of the International School of Crystallography, was held at the Ettore Majorana Foundation and Centre for Scientific Culture. The Centre is situated in the old pre-mediaeval city of Erice (Italy) where four restored monasteries provide an ideal setting for scientific and professional exchanges. The event was initially scheduled for 2020 but postponed because of the Covid 19 pandemic. The number of participants was limited to 81, in addition 28 lecturers and workshop presenters, and the organizers of the conference. The participants included 46 men and 35 women, from 24 countries. Participants were largely from university (PhD students, postdoctoral and young researchers), with some industry participants.

The schedule for a typical day included a morning session, with four 45-minute lectures, followed by a lunch break. The afternoon session included different workshops/tutorials.

The aim of the organizers was to provide the students with an overview of the current structural and biophysical techniques and informatic tools used in the field and their applications in different areas. The program was subdivided by topic, each day covering a particular theme: Introduction to the general techniques (crystallography, CryoEM, Machine Learning), biophysics and binding (computing and measuring binding affinity, conformational and allosteric landscapes), Informatics (Machine learning, docking, FEP, Molecular dynamics), small molecule chemistry (compound design, compound optimization, crystal structure prediction), biologics (rational design, and developability) and case studies describing the many steps in the process of drug discovery, from initial library screening to back-up studies. After each lecture, some time was set aside for discussion.

Nine workshops were offered to the participants in the afternoons, providing hands-on experience on a diverse set of techniques necessary in Drug discovery from ligand fitting into electron density maps, to cryoEM data processing, to in silico drug discovery and optimization using different software to biologics design. Each workshop was repeated at least twice, to give the participants more opportunity to attend.

Two poster sessions were held in the evening, giving the young participants a chance to showcase their work and discuss with the lecturers and more senior participants. Sixty-three posters were presented in total, half in each session. Each poster session was preceded by a poster preview session (at lunchtime), to increase the time for poster viewing and informal discussions.

Dr. Beata Vertessy (Chair, FEBS Advanced Course Committee) attended the Course for a few days and provided the attendees with an overview of FEBS many activities and outreach projects.

During the last afternoon, two talks, one describing the trials and tribulations of starting a new company and one offering a vison for where structural biology and drug discovery could be in 10 years, provided ground for a final discussion. The lecturers and workshop organizers were a mix of individuals from pharmaceutical companies and academia, all with a very high level of expertise and that represented the different branches of science required to meet the diverse challenges of drug design.

Ten participants were selected from the submitted abstract to give an oral presentation during the Course: Gustavo Arruda Bezerra presented his work on the structure-based design of selective and potent bicyclic peptide inhibitors of angiotensin-converting enzyme 2; Jasmin C. Aschenbrenner described the results of fragment screening of Enterovirus D68 3C protease Demi Vattovaz described computational and experimental studies for the engineering of enzymes for plastic recycling Claudio Catalano presented the application of CryoEM for structure determination of off-target proteins Ashima Chopra described the use of fragment screening to identify novel binding sites Eva Cunha described the use of CryoEM to elucidate the structure of difficult targets Milosz Ruszkowski discussed the structural elucidation of the enzymes in plants His biosynthetic pathway Shourya S. Roy Burman talked about ML and tractability of targeted protein degradation Zuzanna Kozicka introduced and discussed the concept of molecular glues and chemical inducers of proximity Vladyslav Yadrykhins’ky discussed the structural studies of inhibitors of fatty acid synthesis as novel P. aeruginosa antibiotics.

Awards and participant feedback

During the closing ceremony, several awards were presented. For the posters, the first place was assigned to Zuzanna Kozicka (University and University Hospital Bonn, Bonn, Germany & Broad Institute Cambridge, MA, US); the second place was assigned to Francesca Vallese (Columbia University, New York, NY, US) and the third ones was conferred to Dennis Peter Stegmann (Swiss Light Source, Villigen PSI, Switzerland & University of Hohenheim, Stuttgart, Germany).

The Lodovico Prize (acknowledging the most active student inside and outside the lecture hall) was given to Kristýna Adámková (The Czech Academy of Sciences, & University of Chemistry and Technology Prague, Prague, Czech Republic).

At the end of the Course, participants were asked to participate in a survey to judge and comment on the quality of the Course. Their responses indicates that a similar meeting should be held at least in 3–4-year time and that the course have been successful in most of its objectives (score 95/100).

Special event

During the course a “special event” was organized to further promote participants socialization and interactions outside the lecture and workshop halls (Icebreaker). Eight groups were formed (each including a lecturer as well) and given the objective of identify one aspect of the Course they most enjoyed, and then present the outcome in a 5-minute presentation at the end of the last day. The presentation were very creative and extremely entertaining, and provided a nice intro to the Course final remarks.

The directors

Giovanna Scapin, Charlotte Deane, Frank Von Delft