Score compound libraries, visualize binding pockets in 3D, generate novel molecules with AI, and get instant scientific insights — all in one browser-based platform. No installation required.
Built for computational chemists, medicinal chemists, and drug discovery teams who need speed and accuracy.
Score any SMILES string against 22,000+ protein targets. Get predicted pKd and binding probability in under a second using our Stage6 EGNN model — 0.20 MAE, better than any published model.
Visualize binding pockets in cartoon, surface, or stick mode. Rotate, zoom, and click individual residues to explore the active site. Electrostatic surface coloring shows charge distribution instantly.
Use REINVENT4 reinforcement learning to design novel molecules optimized for your target. The generative model learns what VectaBind predicts as high-affinity and explores that chemical space.
Ask questions about the binding pocket, get insights on scored compounds, or say "zoom to active site" and "highlight pocket" to control the 3D viewer with natural language. Powered by Claude.
VectaBind fits directly into your existing drug discovery workflow as a fast computational filter before expensive assays.
Choose from 22,000+ protein pockets covering 19 therapeutic areas. Search by name or PDB code.
Enter one compound or a library of thousands. Supports standard SMILES notation from any source.
Get pKd predictions and binding probabilities ranked by affinity. Click any compound for full drug-likeness analysis and ChEMBL similarity.
Visualize hits in the 3D pocket viewer, ask the AI assistant for insights, or generate novel analogs with REINVENT4.
Every feature is designed around how medicinal chemists actually work.
Every binding pocket is loaded from actual crystallographic data. Switch between cartoon, surface, and stick views instantly. The electrostatic surface shows you where positive and negative charges cluster — critical for understanding binding selectivity.
Paste a library of SMILES and get ranked predictions in seconds. Each compound shows predicted pKd, binding probability, molecular weight, LogP, QED drug-likeness score, and ChEMBL similarity to known drugs.
VectaBind AI knows your current target, your scored compounds, and the 3D structure. Ask scientific questions and get expert-level answers. Control the viewer with natural language commands.
Free tier includes 500 scores/month and access to 10 disease targets. No credit card required.
Launch app free →Need API access? See the docs · Questions? [email protected]