What do the columns refer to in the ICM-VLS Hitlist?

[Andrew Orry]

Q. I have finished a Virtual Screening using ICM-VLS and made a hitlist using Docking/Make Hit List... What do each of the columns refer to in the hitlist?

A.

Please see: http://www.molsoft.com/gui/start-dock.html#hitlist

• IX is the index number from the docked database
• Score is the ICM score -32 and lower are generally considered good scores - but depends on the receptor (e.g. exposed pockets or pockets with metal ions mayhave higher scores than -32)
• Natom is the number of atoms in docked ligand
• Nflex is the number of rotatable torsions
• Hbond is Hydrogen Bond energy - (lower the better)
• Hphob is the hydrophobic energy in exposing a surface to water (lower the better)
• VwInt is the van der Waals interaction energy (sum of gc and gh van der waals). Current version of the score uses explicit van der Waals interaction energy calculation (no grids). (lower the better)
• Eintl is internal conformation energy of the ligand. (lower the better)
• Dsolv is the desolvation of exposed h-bond donors and acceptors (lower the better)
• SolEl is the solvation electrostatics energy change upon binding (lower the better)
• dTSc Loss of entropy by the rotatable protein side-chains.
• mfScore is the potential of mean force score
• RecConf - if multiple receptor conformations was used Docking/Flexible Receptor/Setup 4D grid and represents the receptor conformation number