Sysadmin: Revised formatting

2022-09-26T20:55:12Z

Revised formatting

← Older revision		Revision as of 20:55, 26 September 2022
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	BuildQSAR:		====== BuildQSAR ======

	# Open “BuildQSAR.”		# Open “BuildQSAR.”
	# Go to “File” then “New.”		# Go to “File” then “New.”
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	# Close out of the window with the model information.		# Close out of the window with the model information.
	# Copy the model and () information from all three rows.		# Copy the model and () information from all three rows.
	# These rows are the different models the BuildQSAR generated for you.		# These rows are the different models the BuildQSAR generated for you.<br />

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Sysadmin: Imported from text file

2022-09-26T19:21:16Z

Imported from text file

New page

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BuildQSAR:

# Open “BuildQSAR.”
# Go to “File” then “New.”
# Add a Title to “Dataset Title.”
# Change the number of “Compounds” to the amount in your data. Change the number of “Descriptors” you have. The number of descriptors was obtained from the Notepad++ information.
# Click “Ok.”
# Input observed data into the yellow column. The yellow column is for the observed information from other sources such as research papers.
# ** The observed data should be put into Excel at this point.
# Copy and paste the descriptor information from Excel into the blue cells of BuildQSAR.
# Go to “QSAR” then “Variable Selection” then “Systematic Search” or “Genetic Algorithm.” (note: Choose Genetic Algorithm only when you need 4, 5 or higher number of variables in the model).
# A small popup window will pop up. Make sure the 2 boxes under “Cross Validation” are checked. The correlation criteria can change but if uncertain on a number then put 0.6 as default.
# “Descriptors per Model,” this is usually calculated using the 5-1 rule. The 5-1 rule relates the number of molecules you have to the number “Variables AKA Descriptors” in your “Model oKA Equation.” Example: 5-1 rule is used on 24 molecules you should have 4 in the “Descriptors per model” section. ** DON’T ROUND UP **
# “No. of generations” can vary 200-500), but 200 is an okay default number to have.
# “Models per Generation” should be at least 3 (better to have between 5-10).
# Press “Run.”
# Double Click on any of the cells in the first row.
# A pop up window with a “Model aka equation” will pop up.
# Copy and paste the model and information in the “()” onto Excel.
# Close out of the window with the model information.
# Copy the model and () information from all three rows.
# These rows are the different models the BuildQSAR generated for you.

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BuildQsar Procedure - Revision history

Sysadmin: Revised formatting

Sysadmin: Imported from text file