A 2.9-million-compound bioactivity library, any protein from AlphaFold, and 37 billion buyable analogs — screen, dock, and triage in your browser. No cluster, no licenses, no installs. SMILES to docking score in under three minutes.
Free academic tier · No credit card
Built on open science
Find candidates, screen them against your target, and validate the binding mode — without stitching together five tools.
Screen an entire library against one receptor in a single run. Ranked by Vina affinity, filterable, one click to CSV or a curated dataset.
“Quinazoline EGFR inhibitors, MW < 450, good QED.” Claude turns plain English into a precise SMARTS + property query and runs it.
Rotate the receptor, overlay every pose, and see exactly which residues the ligand contacts — your trust signal, not just a number.
Upload your SMILES library or a raw PDB and dock against your own structures. Your data stays in the EU.
Tanimoto similarity, SMARTS substructure, and property filters across ChEMBL and PubChem — Morgan-FP indexed.
FPocket finds druggable cavities on any structure and suggests the docking box automatically — CPU only, no GPU bill.
We loaded the full bioactivity record, wired in on-demand fetch from the giants, and connected billions of buyable compounds — so you never run out of molecules or targets.
The entire ChEMBL bioactivity library, RDKit-normalized and fingerprint-indexed in our DB. Real IC50/Ki data, not just structures.
Type a name or a SMILES and pull any PubChem compound into your library instantly — by exact match or 2D similarity.
No crystal structure? Import the AlphaFold prediction by UniProt or gene name and dock against proteins PDB never solved.
One click finds purchasable / make-on-demand analogs of any hit across Enamine REAL, ZINC, and in-stock catalogs.
Lipinski, Veber, lead-likeness, GI/BBB and PAINS/Brenk structural alerts on every molecule — triage before you spend a dollar.
Built entirely on open science — ChEMBL, PubChem, AlphaFold, RDKit, AutoDock Vina. No SciFinder licence, no per-seat tax.
Each step is one screen. No scripting, no conda, no cluster queue.
Import a PDB crystal by ID, an AlphaFold model by UniProt/gene name, or upload your own structure. FPocket finds the druggable cavity and suggests the box.
Search 2.9M ChEMBL molecules, pull from PubChem on demand, or paste your own SMILES. Save the set as a dataset.
Screen the whole dataset against the receptor with AutoDock Vina in one run — ranked live by binding affinity.
See the 3D pose and exact contact residues, and read ADMET / drug-likeness flags on each candidate before committing.
One click surfaces purchasable analogs from billions of catalog compounds, with a link straight to vendor pricing.
We dogfood MolHub on real targets and report the numbers — limitations included. In a field full of hype, an honest benchmark is the differentiator.
Reproducible studies with real ROC-AUC and the caveats — the trust signal a skeptical scientist actually wants.
Target → 2.9M library → batch dock → ADMET → buyable analogs in one workspace. No stitching five tools together.
.edu / .ac verified, generous limits, no card. Built on open science — no SciFinder licence, no per-seat tax.
Your structures and libraries stay in the EU — a trust point for European labs and biotech.
Free for academics. Affordable for small biotech. No GPU surcharges.
Sign up free, paste a SMILES, pick a target, and get a real Vina score in minutes.