AutoDock Vina

The AutoDock Vina tool allows running ligand-receptor docking calculations with AutoDock Vina, using either a web service provided by the National Biomedical Computation Resource (NBCR) or a locally installed copy of the program. Users should cite:

AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Trott O, Olson AJ. J Comput Chem. 2010 Jan 30;31(2):455-61.

There are several ways to start AutoDock Vina, a tool in the Surface/Binding Analysis category.

The receptor and ligand structures should be opened as separate models in Chimera. If the receptor structure contains MSE (selenomethionine) residues, incomplete side chains, or atoms with alternate locations, it may be helpful to correct those issues with Dock Prep before using AutoDock Vina.

Output file - location and filename prefix for output files. If the prefix is name, the files generated by a successful run will be:

• name.receptor.pdb, name.receptor.pdbqt - processed receptor structure in PDB and PDBQT formats, respectively
• name.ligand.pdb, name.ligand.pdbqt - processed ligand structure in PDB and PDBQT formats, respectively
• name.conf - AutoDock Vina configuration file
• name.pdbqt - docking results in PDBQT format, automatically read into ViewDock when the calculation finishes

Ligand - the model to use as the ligand (choose from pulldown menu)

Receptor search volume options - definition of the box in which to sample ligand positions

• Resize search volume using [button] - reassign the indicated mouse button to defining a search volume box. When there is no pre-existing box:
  • Dragging with the assigned button sweeps out a box aligned with the X, Y, and Z axes, the smallest possible box containing all voxels under the initial and final cursor positions. Depending on the viewing angle, the box may be surprisingly large.
  After a box has been created, it can be erased or further adjusted.
  • Clicking the assigned button at a point not over the box erases the box.
  • Dragging from a point over the box moves the frontmost face; also holding down Shift moves the the rearmost face instead of the frontmost.
  • Dragging from a point not over the box translates the whole box in X and Y; Shift-dragging translates the box in the Z dimension.

Center: [x][y][z] - box center in the receptor coordinate system; can be edited directly
Size: [x][y][z] - box dimensions along X, Y, and Z in the receptor coordinate system; can be edited directly

Receptor options - settings for the receptor preparation script:

• Add hydrogens in Chimera (true/false)
• Merge charges and remove non-polar hydrogens (true/false) - note AutoDock Vina does not use charges or nonpolar hydrogens, so this setting is not expected to affect results except for the presence or absence of nonpolar hydrogens in the processed receptor
• Merge charges and remove lone pairs (true/false) - note AutoDock Vina does not use charges or lone pairs, so this setting is not expected to affect results except for the presence or absence of lone pairs in the processed receptor (and there may not have been any lone pairs to start with)
• Ignore waters (true/false)
• Ignore chains of non-standard residues (true/false) - ignore chains composed entirely of residues other than the 20 standard amino acids
• Ignore all non-standard residues (true/false) - ignore all residues other than the 20 standard amino acids

Ligand options - settings for the ligand preparation script:

• Merge charges and remove non-polar hydrogens (true/false) - note AutoDock Vina does not use charges or nonpolar hydrogens, so this setting is not expected to affect results except for the presence or absence of nonpolar hydrogens in the ligand output files
• Merge charges and remove lone pairs (true/false) - note AutoDock Vina does not use charges or lone pairs, so this setting is not expected to affect results except for the presence or absence of lone pairs in the ligand output files (and there may not have been any lone pairs to start with)

Advanced options - docking parameters

• Number of binding modes (1-10, default 9) - maximum number of binding modes to generate
• Exhaustiveness of search (1-8, default 8) - thoroughness of search, roughly proportional to time
• Maximum energy difference (kcal/mol) (1-3, default 3) - maximum score range; binding modes with scores not within this range of the best score will be discarded

• Opal web service (default)
  • Server - URL of web service implemented using Opal; clicking Reset restores the URL for the service provided by the NBCR
• Local
  • Path - pathname of locally installed executable

The docking results will be opened as a new model (with multiple submodels) and shown automatically using ViewDock.