From a scaffold to a calibrated clearance estimate.
The molecule-side funnel, end to end. Profile a series for ADMET and compliance, optimize the leads, dock against the target with strain correction, and gate on a calibrated Phase I clearance estimate. Every stage runs inside the assistant.
Toxicity and drug-like properties drive roughly 40 to 45 percent of clinical failures. NovoMCP surfaces those flags in silico, before a dollar of lab spend.
What it looks like in practice.
The accuracy, stated plainly.
Phase I AUROC
SAMPL7 RMSE
models
beat the current #1
ADMET on every compound
Absorption, distribution, metabolism, excretion, and toxicity. 31 endpoints via the NovoExpert model family, called against any SMILES you give the engine. Runs locally, on demand, results returned immediately.
Docking with strain correction
AutoDock-GPU poses, corrected for internal ligand strain so the binding estimate survives a medicinal chemist's scrutiny. Reference-ligand co-docking keeps the pose honest.
Lead optimization that respects the series
Scaffold-aware, property-directed optimization. Tanimoto thresholds tuned to the 0.80–0.85 sweet spot so generated analogs stay synthesizable and on-series.
A clinical-outcome gate, calibrated
NovoExpert-3 estimates Phase I clearance from physicochemical, ADMET, and target/indication features. Strong on cardiovascular and GI. The engine states its validated scope on every response.
Run the molecule-side funnel on an engine you can audit.
NovoMCP is open to a small group of PIs, postdocs, and research engineers. Tell us what you are working on.