Dock and validate candidates in one step
A docking score alone can be an artifact. NovoMCP scores each pose and validates it. Receptor prep, docking, contact analysis, and strain energy validation run from one call, submit SMILES and a PDB ID. Fewer false positives reach 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 GPU. 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 as-is, no 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, validated beyond the docking score
Filter false positives with strain energy validation
Feed validated poses directly into molecular dynamics
Validated binding, scored and confirmed
AutoDock-GPU. PLIP contacts. Strain energy. Fewer false positives before wet lab work.