Pick a clinically relevant mutation, pick your compounds, and Liganx docks them against wild-type and the mutant in parallel — then shows you exactly which compounds gain selectivity. No PyMOL, no FoldX setup, no AutoDock wrangling.
| Compound | WT | T790M | C797S |
|---|---|---|---|
| Osimertinib | -8.8 | -9.3 | -5.2 |
| Gefitinib | -7.2 | -5.1 | -4.9 |
| Erlotinib | -7.6 | -5.4 | -5.3 |
| Compound X | -6.1 | -7.8 | -7.1 |
Built on tools the community already trusts
Choose from clinically actionable kinases or upload your own PDB. Pocket boxes are pre-defined.
Click EGFR T790M, KRAS G12C, BRAF V600E — anything from the curated library, or type your own.
We dock every compound against WT and each mutant. The Δ-score shows you which compounds prefer which.
For every FDA-approved targeted cancer drug, the Atlas ranks which mutations will most likely emerge as clinical resistance — before patients hit them. Triangulates docking Δ + ESM-2 protein-language-model fitness, calibrated on 50 published clinical-resistance events (ROC-AUC 0.90 in-sample, 0.81 cross-validated). 15 drugs covered today. Novel (gene, position, mutant) lookups now run real ESM-2 on our GPU pod on demand.
Upload up to 10 (gene, position, wt, mutant, drug) rows as CSV. We score each through the same 2-signal model the Atlas uses — real ESM-2 inference for novel mutations, instant cache hits for the 49 calibration events — and return joint probability, verdict, and AUC if you provide ground truth. Free tier: 10 rows / day.
We pre-ran 30 oncology kinase inhibitors against every resistance mutation in our catalog — KRAS G12C/G12D/Q61H, EGFR T790M/L858R/C797S, BCR-ABL T315I/E255K. Hit a public URL and see ranked selectivity hits in 1 second. Click any compound to see its 3D pose.
Submit 10 compounds against a (target, mutation) pair. We dock each against WT and the mutant in parallel, rank by selectivity index, and return a ranked hit list. Real Vina, real poses, real ADMET. Sieve through a library; pick the top hits.
N compounds × M mutants in one view, cells colored by Δ-score so resistance and selectivity gain pop out instantly. The whole product on one screen.
30 FDA-launched oncology kinase inhibitors pre-docked against every catalog resistance mutation — public landing pages, no login. Open any card on /library and see the ranked selectivity hits in one second.
Drop up to 1000 compounds against a (target, mutation) pair; we dock each against WT and the mutant in parallel and return a hit list ranked by selectivity index. Promote the top hits to a full job in one click — no re-dock.
A public per-drug atlas ranking the mutations most likely to break each FDA-approved targeted drug, calibrated on 50 clinical-resistance events (ROC-AUC 0.81 cross-validated). Upload your own (drug, mutation) CSV to score against the same ESM-2-backed model.
Every job runs QuickVina2, with every pose checked by PoseBusters, Vinardo re-score, and RDKit strain analysis — most free tools give you no validation at all.
Every Δ near the ±1 kcal/mol Vina noise floor gets a within-noise badge; mutations outside the pocket are flagged, not scored; every pose comes with a plain-English readout and an inline ADMET panel (hERG, DILI, CYP, BBB). We publish our method limits on purpose.
| Free servers | Liganx | Schrödinger Maestro | |
|---|---|---|---|
| Mutation-aware WT-vs-mutant matrix | — | ✓ | partial |
| Public resistance-mutation atlas | — | ✓ | — |
| Pre-computed FDA-drug screenings | — | ✓ | — |
| Bulk virtual screening, selectivity-ranked | — | ✓ | partial |
| Inline ADMET (hERG / DILI / CYP / BBB) | — | ✓ | partial |
| Ensemble / flexible-receptor docking | — | coming soon | ✓ |
| Runs in the browser, no install | ✓ | ✓ | — |
| Published, reproducible validation report | — | ✓ | — |
Reflects publicly known features as of May 2026. Free-server and Schrödinger capabilities vary by version, license tier, and module.
Molecular docking predicts how a small molecule binds to a protein target and estimates the binding affinity (in kcal/mol). Liganx runs docking online in your browser using GPU-accelerated AutoDock Vina (QuickVina2) and the Boltz-2 machine-learning model, with no software to install.
Yes. Liganx gives you free online molecular docking runs with no install and no credit card. You dock wild-type and mutant targets, view 3D poses, and export results. Paid tiers add bulk virtual screening of hundreds of compounds.
No, Liganx is fully web-based. Pick a protein target (curated catalog, RCSB PDB search, or your own upload) and compounds (sketch, paste SMILES, or upload a CSV/SDF), and everything runs on cloud GPUs. Nothing to download or configure.
Liganx docks with AutoDock Vina (QuickVina2-GPU), re-scores with Vinardo for sharper close-analog ranking, and also supports the Boltz-2 co-folding model. Every pose is checked with PoseBusters physics validation so you can trust the geometry.
Mutation-aware docking compares how a compound binds the wild-type protein versus clinically relevant mutants, such as EGFR T790M, BCR-ABL T315I, BRAF V600E, or KRAS G12C, in a single run, so you can see which compounds keep or gain selectivity against drug-resistance mutations.
A protein structure (a 4-character PDB ID like 4OBE, an RCSB search, or an uploaded PDB) and one or more compounds as SMILES, a 2D sketch, or an uploaded file. Liganx handles receptor preparation, mutation building, docking, and pose scoring automatically.
One UI. Real Vina under the hood. Selectivity matrix in minutes, not days.