Hands-on training in computer-aided drug discovery: molecular docking, virtual screening, molecular dynamics, interaction analysis and structure prediction. With practical work on real cases.
Each module can be taken independently. A complete pathway is also offered, from target preparation to results analysis.
Principles of docking, receptor and ligand preparation, search grid definition, AutoDock Vina parameterisation and interpretation of affinity scores.
Building a compound library, batch ligand preparation, automated screening and result ranking. ADMET filtering and hit classification.
Simulating the stability of protein-ligand complexes over time: system preparation, solvation, equilibration and trajectory analysis.
Identification and quantification of protein-ligand interactions, pose analysis and result validation. Production of publication-quality figures.
Obtaining a 3D structure when no experimental structure is available: AlphaFold, homology modelling and model quality assessment.
Automating an end-to-end docking pipeline: preparation, execution, analysis and report generation. An introductory module.
Structuring and writing an article or thesis presenting molecular modelling results, with compliant figures and references.
To acquire the practical skills needed for a thesis or dissertation in molecular modelling.
To integrate virtual screening into a research project and publish reproducible results.
To train teams in computer-aided drug discovery tools.
To train for careers in cheminformatics and molecular modelling.
To integrate docking practical work into their courses and have reusable materials.
Hands-on work on machines, in small groups. Direct support and on-site resolution of installation issues.
Video conference sessions with screen sharing, downloadable materials and guided exercises to complete on your own machine.
Personalised support on your research project: from defining the biological question to analysing the results.
Modules can be followed on your own computer or on a machine provided during in-person workshops.
| Item | Minimum | Recommended |
|---|---|---|
| Operating system | Linux, macOS, Windows 10 | Linux (Ubuntu 22.04+) |
| Memory (RAM) | 8 Go | 16 Go |
| Processor | 4 cœurs | 8 cœurs ou plus |
| Disk space | 20 Go libres | 50 Go libres (SSD) |
| Connection | 2 Mbit/s | 10 Mbit/s |
The Scientific programming and Scientific writing modules are offered free of charge, to make the basics accessible to as many people as possible.
The docking, screening, molecular dynamics, interaction analysis and structure prediction modules are quoted individually, adapted to the participant's status (student, researcher, company).
Tell us your status, your level and the modules you want. We will reply with a tailored program.