Compound screener
Sort a list of molecules in seconds
Paste a list of structures, choose the limits that fit your project, and see which compounds survive. It runs inside your browser, so what you paste stays on your computer.
Add compounds
One SMILES per line, with an optional name after it. Up to 500 compounds.
Or start from an example
Set the limits
| Property | Min | Max |
|---|---|---|
| Molecular weight g/mol | ||
| cLogP | ||
| TPSA Ų | ||
| H-bond donors | ||
| H-bond acceptors | ||
| Rotatable bonds |
Changing a limit re-runs the screen on its own once you have run it.
Nothing screened yet
Add some structures on the left, or load an example, and the results appear here: how many compounds survive each check, where they sit on a map of size against greasiness, and a table you can sort and download.
What survives
Size against greasiness
The shaded box is where your limits say a compound should sit. Hover a dot to see which one it is.
- Shortlist
- Flagged group
- Outside limits
Compounds
| Structure |
|---|
Screening limits are rules of thumb. Plenty of approved medicines break them, and a flagged group is a question to answer, not a verdict. The group list is a short hand-picked one, not the full PAINS or Brenk sets.
Predict binding, by request
Filters tell you what is worth making. A binding prediction goes one step further and estimates how well each compound might fit a protein. We run these by hand for now, so you ask first and we reply by email before anything starts.
0 compounds selected
Tick compounds in the table above, or pick the whole shortlist. Up to 25 per request.
A prediction is a hypothesis to test at the bench, not a measurement.
Share the compound screener
A free tool for a class or a lab. It runs in the browser, so nothing is uploaded.
On a phone, tapping Facebook opens the Facebook app's post screen with the link already in it: just tap Post. Facebook cannot take your words from a button, so the caption is copied for you to paste.
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