Spring School Structure-based Computer-aided Drug Design
19 April 2024
19 April 2024
For-profit: 2000 CHF
No future instance of this course is planned yet
Computational methods have played a central role in drug discovery during the last decades. They now constitute an essential part of the discovery pipeline, notably in pharmaceutical companies. The emergence of new approaches to predict the 3D structure of therapeutical target proteins is expected to further reinforce these approaches. Computer-aided drug design (CADD) tools are generally classified into two categories: (i) ligand-based, which use the information implicitly included in existing ligands and (ii) protein structure-based, which use the targeted protein structure. Structure-based CADD can support hit identification and lead optimization by tackling several tasks, including small-molecule binding site detection, prediction of how small molecules bind to the protein target, or the estimation of their affinity. This teaching will focus on structure-based CADD.
During the School, significant time will be devoted to hands-on and the program will be divided into two main topics:
- How 3D structures of targeted proteins are obtained experimentally or theoretically, how they are stored, annotated and disseminated, how far they can be trusted and corrected
- What are the standard and novel approaches in structure-based computer-aided drug design, how they work, what can be expected from them.
This course is addressed to life scientists, biomedical researchers and bioinformaticians (mostly PhD students and postdocs).
At the end of the course, the participants are expected to:
- Understand the main concepts of structure-based CADD
- Understand the approaches behind structure-based CADD, how they work, what we can expect from them, and what are their limitations
Knowledge / competencies
This course is designed for beginners and there is no requirement.
You are required to bring your own laptop, more instructions will be communicated to the course participants.
Schedule - CET time zone
May be subject to modifications
D1 - Monday 10 June
Morning: Experimental 3D structure determination
Trainer: Julia Santiago, UNIL, Lausanne, CH
Afternoon: Collection, annotation, dissemination of experimental 3D Structures
Trainers: Preeti Choudhary & Ibrahim Roshan Kunnakkattu, PDBe, EBI, UK
Evening: Social dinner
D2 - Tuesday 11 June
Morning: Confidence in and correction of experimental 3D Structures
Trainer: Robbie Joosten, PDBRedo, NL
Afternoon: Protein structure modelling by homology and deep learning
Trainers: Janani Durairaj & Jérôme Eberhardt, SwissModel, Basel, CH
D3 - Wednesday 12 June
Morning: Binding site detection and characterisation
Trainer: Matthias Rarey & Christiane Ehrt, Hamburg, DE.
Lunch time: Social activity.
Trainer: Ute Röhrig, SIB MMG, Lausanne, CH
D4 - Thursday 13 June
Morning: Binding free energy estimation
Trainer: Garret Morris, Oxford, UK
Afternoon: Structure-based virtual screening
Trainer: Carlos Oscar Sorzano, CSIC, Madrid, ES
Evening: Social dinner
D5 - Friday 14 June
Morning: Molecular Modelling, MD simulations
Trainer: Annick Dejeagere & Roland Stote, IGBMC, ESBS, Strasbourg, FR
Afternoon: Deep learning in SB-CADD
Trainer: Nicola Richmond, BenevolantAI, London & Cambridge, UK
The registration fees for academics are 500 CHF and 2000 CHF for for-profit companies.
You will be informed by email of your registration confirmation. Upon reception of the confirmation email, participants will be asked to confirm attendance by paying the fees within 5 days.
Applications close on 19/04/2024. Deadline for free-of-charge cancellation is set to 19/04/2024. Cancellation after this date will not be reimbursed. Please note that participation in SIB courses is subject to our general conditions.
Venue and Time
This course will be take place at the University of Lausanne, more info will be provided in due time.
The School will start at 9:00 and end around 17:00. Precise information will be provided to the participants in due time.
Organization: Prof. Vincent Zoete, associate professor at UNIL and group leader at SIB
Coordination: Grégoire Rossier
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Please note that participation in SIB courses is subject to our general conditions.
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