MM-GBSA Rescoring

Rescore docked poses or protein–ligand complexes with end-point implicit-solvent MM-GBSA (OBC2). Rank by ΔG ≈ E(complex) − E(receptor) − E(ligand) after a short OpenMM minimization.
Estimated minimum cost: $—

Input

Provide a receptor PDB plus docked poses (SDF, PDBQT, or PDB), or upload prepared protein–ligand complexes (PDB or CIF). Choose one mode — the two input sets are mutually exclusive.

Receptor PDB
or drop a file here
Docked poses
or drop files here

Scoring options

Minimize each complex in implicit OBC2 solvent, then evaluate the end-point ΔG. Single-point scoring skips minimization. Force fields use AMBER protein parameters with OpenFF Sage for ligands.