# Comment lines starting with hashtags will be ignored
#
# Your brief name for this protocol
Name: Expert opinion 
#
# All software packages used and their versions:
Software: VMD
#
# List any number of key computational parameters in the following lines:
Parameters: none
#
# 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: 
Following the pose prediction work, the modelled ligands were visualised using the VMD 
software. The literature was consulted (BMCL 19 (2009) 2595–2598; BMCL 21 (2011) 191–194; 
BMC 21 (2011) 1134–1140 ) to identify patterns in known SARs. JM assigned binding energy estimate 
for each ligand after qualitative evaluation of predicted poses, and consideration of literature SARs.
The uncertainty was 1 kcal/mol for most predictions, except for some cases where greater confidence was expected. 
These cases were assigned a lower uncertainty of 0.6 kcal/mol.
All assignments were done on the 14th of October 2016, before any free energy calculations on the D3R sets were started.


