# Comment lines starting with hashtags will be ignored
#
# Your brief name for this protocol
Name: quasi-exact 
#
# All software packages used and their versions:
Software: Smina Feb 28 2016, based on AutoDock Vina 1.1.2
Software: Openbabel 2.3.2
Software: Pymol 1.7.4.5 edu
Software: Omega2 2.5.1.4
Software: Python 2.7.11
Software: Matplotlib 1.5.1
Software: Scipy 0.17.0
Software: Click 6.6 
#
# List any number of key computational parameters in the following lines:
Parameter: Default parameters were used for each software.
#
# Provide free text description of your method below. Use as many lines as you need. 
# The level of detail should be about what you would write for a publication.  
Method: For each test compound, the available cocrystal ligand with the highest chemical similarity was calculated.
Each compound was then docked to the corresponding receptor structure with docking box defined by the cocrystal ligand. The best pose or poses were then selected by hand from highest scored poses. The quasi-exact method as described in https://doi.org/10.1093/bioinformatics/btp664 was then applied to each compound to calculate free energy of binding.

