Validation to the bench: the Work Station and Wawe Grid

Design gives you candidates. The last two stages of the Wawe pipeline decide whether they hold up — first computationally at the Work Station, then operationally in Wawe Grid. Together they close the loop from hypothesis to bench.

Work Station: prove the binding

A molecule that looks good on paper still has to fit its target. The Work Station runs precision docking to model protein–ligand interactions, then escalates to molecular dynamics and FEP when a candidate earns the compute.

• Docking — AutoDock Vina and DiffDock predict poses and rank binding affinity.
• MD simulation — GROMACS confirms a pose is stable, not just favorable at t=0.
• FEP — Free-energy perturbation for the relative potency calls that matter most.

Docking is fast and approximate; MD is slow and honest. The Work Station uses the first to decide what deserves the second.

Wawe Grid: the operations layer

Validation produces runs — lots of them. Wawe Grid is the real-time monitoring interface that ingests data from 14 labs, tracks experiments, and keeps infrastructure visible. It's where a computational result meets a physical pipeline.

For approved organizations, Grid also provides team-level oversight — the PI view onto who ran what, when, and with which result — backed by immutable, submission-ready audit trails.

Closing the loop

Binding results don't just end a project — they inform the next round of design. A pose that fails, an affinity that surprises, a series that plateaus: each feeds back into Chemistry Space. That feedback is what makes Wawe a pipeline instead of four tools in a trench coat.

Protocols and job-time expectations are in the Work Station docs and Wawe Grid docs.