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# Your brief name for this protocol
Name: UCSF Chimera/MGLTools/AutoDock Vina/RDKIT/Knime Method 1
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# All software packages used and their versions:
Software: UCSF Chimera/MGLTools/AutoDock Vina/RDKIT/CDK/Knime

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# List any number of key computational parameters in the following lines:
Parameter: Assumed pH 7.4
Parameter: Isomers considered
Parameter: Tautomers considered
Parameter: Gasteiger charges
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# 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: Docking runs were executed with the above specified parameters while default values
were applied for the rest of the variables. The top 2 poses from the Vina docking are submitted with this protocol.
The value of Vina energy score of the best model is used for free energy prediction.

