BuildQsar Procedure: Difference between revisions
Jump to navigation
Jump to search
(Imported from text file) |
m (Revised formatting) |
||
Line 1: | Line 1: | ||
__TOC__ | __TOC__ | ||
BuildQSAR | ====== BuildQSAR ====== | ||
# Open “BuildQSAR.” | # Open “BuildQSAR.” | ||
# Go to “File” then “New.” | # Go to “File” then “New.” | ||
Line 22: | Line 21: | ||
# 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 /> | ||
<br /> |
Latest revision as of 20:55, 26 September 2022
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.