GNINA

Dock and rescore ligands against a protein target with CNN-guided pose search and flexible binding-site definition.
Estimated minimum cost: $—

Examples

Protein target

Provide a PDB ID (downloaded from RCSB) or upload a PDB/CIF structure file, then define the docking search region.

Docking options

Choose how the docking search region is defined.

Center:
Size:

Adjust the box in the viewer or enter coordinates manually.

Ligand files

Upload one or more 3D ligand structure files. Supported types: SDF, MOL, MOL2, PDB, PDBQT.

or drop files here

Optional settings

Defaults work for most jobs. Adjust CNN scoring and search parameters only when you need finer control.