Pathfinder — Start with VectaBind

Where are you?

Four quick questions → one starting path.

Question 1 of 4

Have you worked with chemical structures before?

Question 2 of 4

What do you want to do first?

Question 3 of 4

Your target area?

Question 4 of 4

Do you have an API key?

Your path

Start here →

Try the ideas

Chemist-native basics — not a textbook chapter.

Type a structure as text. Valid SMILES use standard atom/bond symbols.

Enter a SMILES string above.

Higher pKd → stronger predicted binding (compare compounds on the same target).

7.0

Predicted bind strength: 50% · tier: Moderate

Same library, multiple targets — look for gaps between columns (illustrative rank order, not assay data).

Compound	EGFR	JAK2	BTK

Limitations (read this once)
VectaBind ranks compounds relative to each other on a target — not experimental K_i, not FEP, not a substitute for assays. Scores use a calibrated model (see Methods). Use for triage and prioritization, then validate in the lab.

Explore the 3D pocket viewer

The center panel in the app is an interactive binding-pocket viewer — not just a pretty picture. Here is what you can do after you open the app.

Pick a target in the scrollable bar (try EGFR). The pocket loads with a short fade-in — cartoon ribbon by default.
Rotate & zoom — drag to spin, scroll to zoom. Click any atom for residue name + number; double-click zooms tighter.
Switch styles — Cartoon, Surface, or Stick at the bottom of the viewer. Shortcuts: 1 2 3. Reset with R.
Score a library — paste SMILES or use the Pathfinder demo. After batch score, the top hit overlays in orange with dashed contact lines to nearby pocket residues.
Ask the assistant — try chips like Highlight binding pocket or Zoom to active site. Type questions about residues you clicked.
Export & present — hit PNG for a slide-ready snapshot; Widescreen or Fullscreen (F) for demos.

Try demo + viewer → Full viewer guide

Demo library vs VEGFR2

Real HTS triage export — 8 strong binders (pKd 7.4–8.0). Open the app for instant pre-scored results.

#	Name	SMILES

Try this library in the app →

Requires a free API key — get one instantly or paste your existing key in the app.

Researcher track

PhD, industry, or comp chem — skip the primer, go deep.

Methods & reproducibility Jupyter snippet Panel screen API Hit Triage Workbench 3D pocket viewer