Design better drug
candidates, faster.
Valyra connects molecular design, ML prediction, and candidate review into a unified scientific workbench — purpose-built for drug discovery teams.
Features
Everything a discovery team needs in one place
Molecular Design Workbench
Draw, enumerate, and score candidates in a unified environment. Compare multi-result sets side by side and aggregate findings across experiments.
ML Model Registry
Connect external model providers and run predictions at scale. Register, activate, and route to any provider that implements the standard API contract.
Candidate Triage
Review, score, and make go/no-go decisions on compound series. Campaign management, AI pre-review, and one-click export to downstream workflows.
AI Assistant
Conversational interface for queries, data exploration, and workflow execution. Ask questions about your compound library or kick off multi-step agent runs.
How it works
From provider setup to decision in three steps
Connect your providers
Register model providers, tool providers, and compound databases via URL. Valyra discovers capabilities automatically — no configuration files required.
Design and evaluate candidates
Build compound series in the Design Workbench, run ML predictions in bulk, execute docking and simulation tools, and compare results across experiments.
Triage and export decisions
Bring candidates into a Triage campaign, apply scoring criteria, record go/no-go decisions with rationale, and export structured data to your downstream systems.
Built for science
Not a generic platform. Built for discovery.
Valyra was designed with computational chemists and medicinal researchers in mind. Every decision — from data model to UI — reflects how drug discovery teams actually work.
Drug discovery-specific
- SMILES, SDF, and substructure-native data model
- Similarity and substructure search across compound libraries
- Docking viewer with protein-ligand 3D visualization
- MD trajectory playback (XTC, DCD, AMBER NC)
ML-ready by design
- External model provider registry — bring your own models
- Prediction routing and async job queues
- Tool provider system for docking, conformer generation, and more
- Result set comparison and cross-workbench aggregation
Enterprise-ready
- Role-based access control and group management
- Auth0 / Okta SSO integration
- PostgreSQL with pgvector for compound storage and search
- Deploy on Vercel, AWS, or on-premises
Ready to see Valyra in action?
Get early access or launch the app now.