Score libraries up to 1,000 compounds, triage HTS hits by disease indication, run multi-target selectivity panels, 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.
Upload CSV libraries (up to 1,000 compounds) with compound IDs and series tags. Validate SMILES upfront, batch-score with progress, filter by potency and drug-likeness, export ranked results, and bridge generated hits back from the Generate tab.
Screen the same library against every target in an indication — e.g. FLT3, JAK2, BTK for AML. Heatmap with pKd color coding and selectivity gap (Δ) per compound. Export panel CSV for team review.
Score any SMILES string against 70+ scoreable targets (473 on Pro). Get predicted pKd and binding probability in under a second using our Stage6 EGNN model — competitive internal validation on PDBBind 2020; see Methods for split details.
Visualize binding pockets in cartoon, surface, or stick mode. After batch scoring, the top hit overlays in the pocket with contact annotations. Export PNG snapshots, use keyboard shortcuts, or control the view from the pocket assistant.
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.
Use the Indication dropdown in the target bar to filter by disease area — oncology, hematology, CNS — then select a target. Gene symbols and PDB IDs shown for each entry.
Upload CSV/TSV with SMILES and optional metadata, or paste SMILES directly. Save named libraries in your browser.
Single-target ranking with sortable table and SAR scatter, or multi-target heatmap for selectivity triage across an indication.
Download CSV for Excel or your ELN. Generate RL-optimized analogs and push top hits back into the library for re-scoring.
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.
Built for HTS triage and SAR series ranking — not generic "paste SMILES." Import compound libraries with IDs and series tags, validate structures before burning quota, and export ranked CSVs your team can paste into Slack or Excel.
Paste or upload a library 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 70+ scoreable targets. No credit card required.