Dock and validate candidates in one step
Most docking tools give you scores. NovoMCP tells you when those scores are wrong. Receptor prep, docking, contact analysis, and strain energy validation - submit SMILES and a PDB ID. Reduce false positives before MD or wet lab work.
“Dock this lead series against EGFR (PDB: 1M17) and flag any poses with high strain energy.”
How it works
Submit SMILES and a PDB ID
Provide up to 100 molecules and a protein target. The engine handles receptor preparation, protonation state (configurable pH), box definition, and job submission.
Docking with pose validation
AutoDock-GPU runs on Azure GPUs. Every pose is analyzed by PLIP for binding contacts - hydrogen bonds, hydrophobic contacts, pi-stacking. Strain energy via GFN2-xTB flags artifact poses (>5 kcal/mol).
Ranked results, ready for MD
Binding affinities, contact residues, distances, and strain energy per molecule - rendered inline. Top candidates feed directly into molecular dynamics without file conversion.
Proof
AutoDock-GPU. Reference ligand co-docking for box definition. Configurable protonation pH (1–14, default 7.4).
PLIP protein-ligand interaction profiling. dock_with_strain GFN2-xTB validation - high strain (>5 kcal/mol) indicates the docking score may be an artifact.
Two-phase workflow: Phase 1 returns cost estimate + confirmation token. Phase 2 executes after user approval. Max 100 molecules per batch.
Use this when you need to
Validate binding before committing to experiments
Rank candidates by reliable affinity - not just docking scores
Filter false positives with strain energy validation
Feed validated poses directly into molecular dynamics
Validated binding - not just scores
AutoDock-GPU. PLIP contacts. Strain energy. Reduce false positives before wet lab work.