BuildQsar Procedure

BuildQSAR

1. Open “BuildQSAR.”
2. Go to “File” then “New.”
3. Add a Title to “Dataset Title.”
4. 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.
5. Click “Ok.”
6. Input observed data into the yellow column. The yellow column is for the observed information from other sources such as research papers.
7. ** The observed data should be put into Excel at this point.
8. Copy and paste the descriptor information from Excel into the blue cells of BuildQSAR.
9. 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).
10. 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.
11. “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 **
12. “No. of generations” can vary 200-500), but 200 is an okay default number to have.
13. “Models per Generation” should be at least 3 (better to have between 5-10).
14. Press “Run.”
15. Double Click on any of the cells in the first row.
16. A pop up window with a “Model aka equation” will pop up.
17. Copy and paste the model and information in the “()” onto Excel.
18. Close out of the window with the model information.
19. Copy the model and () information from all three rows.
20. These rows are the different models the BuildQSAR generated for you.