RePo-SUDOE Docking Assistant | Login

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Welcome to RePo-SUDOE Docking Assistant!

Explore a curated catalog of drugs and genes, run AutoDock Vina experiments in natural language, and get AI-generated explanations. Log in to use the full assistant, or scroll down to watch a demo.

See how it works

What the assistant can do

Ask in natural language. The assistant routes each request to the right tool and remembers the context of the conversation.

Run a docking experiment

"Dock Aspirin with EGFR".

List available drugs

"What drugs do you have available?"

List available genes

"Which targets are ready for docking?"

Search by disease

"Drugs for breast cancer".

Search by mechanism

"Tyrosine kinase inhibitors".

Detailed information

"Tell me about Imatinib".

Scientific questions

"Explain RMSD", "How do hydrogen bonds affect docking?".

Conversational memory

Refine previous answers without repeating names.

Live Demo: Molecular Docking Experiment

Watch how our AI guides you through a complete docking experiment

Molecular Viewer

3D molecular structure will appear here

AI Assistant

Hi! I am the RePo-SUDOE Docking Assistant. You can ask me to list drugs or genes in the catalog, search by disease or mechanism of action, retrieve details of a compound, or run a docking experiment directly. I will remember our conversation across turns.

Experiment Results

Experiment results will appear here after completion

Running v2.5. Highlights of the most recent releases:

v2.5 2026-04-21

Better PDB recommendation: the chat scans up to 25 structures per gene before giving up, so genes with large PDB families (TP53, EGFR) show the starred suggestion more often.
Honest message when no PDB in the catalog ships a drug-sized co-crystal ligand, instead of a silent no-recommendation state.
The cache of PDBs downloaded from RCSB now persists across deploys: structures fetched on demand survive rolling updates.

v2.4 2026-04-20

Experiment information is now generated in your language (EN/ES/PT) and cached per receptor so every reader sees the same curated paragraph.
The padding value from the experiment parameters modal now actually extends the docking search box when no co-crystal ligand is available.

v2.3 2026-04-19

Faster molecular viewer: zoom centres on the docked ligand and a loading placeholder shows progress for large receptors.
Viewer controls: switch between cartoon, stick and line representation and toggle the Van der Waals surface.
Visualise the Vina search box used for the experiment with the new 'Search box' toggle.
Default viewer representation is now stick with the search box on, so the binding pose is visible at first glance.
Admins can now browse the full history of docking experiments, with box mode, best affinity and log tail, from the Django admin.
When a receptor ships with a co-crystallized ligand the chat auto-selects it and launches the experiment without a manual PDB pick.
After the experiment a new chat bubble interprets the result as promising, moderate or weak based on affinity and pose convergence.

v2.2 2026-04-19

Guided docking: the search box centres on the co-crystallized ligand when available, with an automatic bounding-box fallback around the receptor.
Continuous integration runs the full test suite on every pull request before it can reach the main branch.
Complete Spanish and Portuguese translations across the docking chat, structure picker and experiment controls.
Reloading the page now restores the structure picker when a docking request was still pending.
More reliable experiments: robust subprocess arguments, atomic output move and visible errors when something fails.

v2.1 2026-04-19

Version tag in the footer with quick access to release notes.

v2.0 2026-04-19

Production-grade deployment with persistent data and automatic updates.
Stronger security for credentials and HTTPS-only traffic.

v1.0 2026-04-18

Conversational assistant with memory and a curated catalog of drugs and genes.
Multilingual interface (English, Spanish, Portuguese).
Invitation-based account access with email confirmation.