Life sciences and drug discovery
Screen thousands of compounds and targets in code before the lab.
Antinuous scores large compound libraries against a target in parallel and builds target cases from papers, ChEMBL and trial registries. Predicted scores are labeled, and each fact links to its source.
Use cases
Screen compounds before you buy them
Lab testing is slow and costly, so most candidates never get tested.
You ask
Find known EGFR inhibitors in ChEMBL, then score the 20,000 analogs in my library for drug-likeness and predicted binding to the EGFR kinase domain. Rank the top 50.
What it does
- Pulls known active compounds and their measured potency from ChEMBL and PubChem.
- Fetches the target structure from PDB and installs open-source chemistry packages in the code workspace.
- Filters your list on drug-likeness rules, then predicts how each survivor fits the target (docking) and scores it.
- Writes a ranked sheet that separates predicted scores from measured data.
You get
A ranked sheet with predicted scores, known actives and a 3D target view.
Candidate listThousands
Pass drug-likeness rulesHundreds
Dock well to the targetDozens
Chosen for lab testingA handful
Each step removes compounds before any are ordered.
Who it's for
Medicinal chemistsScreen compounds against ChEMBL and PubChem data before you buy.
Target biologistsCollect cited evidence for a drug target in one sheet.
Protein engineersView RCSB PDB and AlphaFold structures beside your evidence.
Competitive intelligence analystsTrack competitor programs and trial results on a schedule.
Works with
PubMed
UniProt
RCSB PDB
AlphaFold DB
ChEMBL
ClinicalTrials.gov