Upload a CSV library, batch-score up to 1,000 compounds per run, and triage hits in the interactive workbench — no ML infrastructure to build or maintain.
Import HTS decks, generated sets, or SAR series — score the full list with progress, sortable results, MPO filters, SAR scatter, and CSV export. Compound IDs and series tags carry through from your library.
Real protocol stages, not a product tour. Each step maps to a tab in the Hit Triage Workbench.
Import CSV with SMILES, compound IDs, and series tags — up to 1,000 structures per library.
Select targets by disease area — oncology, neuro, cardio — not PDB codes alone.
Rank full libraries by pKd, MPO, and confidence. SAR scatter, selectivity heatmap, CSV export.
REINVENT4 RL with affinity as reward. Push hits back into your library and re-score.
Upload a compound set (10 or 1,000 SMILES), select a target, and get a ranked affinity table in minutes. IDs, series tags, and confidence tiers surface automatically so you know which hits to advance.
REINVENT4 integration runs goal-directed generation using the affinity model as the scoring oracle. Molecules are generated and scored in the same pipeline — no manual transfer steps.
Interactive pocket viewer with contact labels. Pocket Briefing shows target metadata and selected compound structure. Ask binding, SAR, and drug-likeness questions without writing queries.
0.20 pKd MAE on PDBBind 2020 validation (model selection). Other models from published papers — reference points, not a controlled head-to-head.
1 pKd unit = 10× difference in binding affinity. Methods · API docs
Pre-computed pocket embeddings for clinically relevant kinases, GPCRs, and enzymes.
EGFR, KRAS, CDK4/6, BRAF, HER2, VEGFR2, MET, ALK + 70 more
BACE1, MAPT, SNCA, LRRK2, APP + 30 more
ACC2, PCSK9, Factor Xa, Thrombin, ACE2 + 40 more
JAK1/2, TNF-α, IL-6R, COX-2, PDE4, BTK + 45 more
SARS-CoV-2 Mpro, Influenza NA, HIV-1 PR + 35 more
Metabolic, rare disease, mental health, liver, lung, bone, skin, eye
No credit card required for the free tier.
Get free API access in minutes. Upload a library and batch-score up to 1,000 compounds on 70+ targets.