Hi all,
I used hypogen to generate 3D pharmacophore models of 43 small molecules. I have two doubts regarding them.
1) How to use CatScan to divide the dataset into training and test set. (My datasat molecule's activity values span 3 orders of magnitude and not 4, will there be a problem?) I also could not find CatScan option in DS2017R2.
2) How to get the predicted activity values of the test set molecules? (From the result I could only get the scatter graph showing the correlation of predicted vs the actual values but not the predicted values as such in a table.)
Because of the above doubts I am not able to generate good models.
Kindly reply as soon as possible.
I used hypogen to generate 3D pharmacophore models of 43 small molecules. I have two doubts regarding them.
1) How to use CatScan to divide the dataset into training and test set. (My datasat molecule's activity values span 3 orders of magnitude and not 4, will there be a problem?) I also could not find CatScan option in DS2017R2.
2) How to get the predicted activity values of the test set molecules? (From the result I could only get the scatter graph showing the correlation of predicted vs the actual values but not the predicted values as such in a table.)
Because of the above doubts I am not able to generate good models.
Kindly reply as soon as possible.
