I would like to know the details of the workflow of the 3d qsar module which was introduced in the new version of DS
I am interested in knowing the methodology used if compared to COMFA ...
In addition I would like to ask about these points:
1-The no of components used in the PLS analysis is set to 2 ......is there any method in the package like cross validation can be used to find out the best number of components to be used without outfitting??
2- The contour representation in the module has no contribution controller ...is there a default value for favored and disfavored positions
3-what is the r2 adjusted ??
4-The difference between Top N and percentage
Thanks for ur support really
I am interested in knowing the methodology used if compared to COMFA ...
In addition I would like to ask about these points:
1-The no of components used in the PLS analysis is set to 2 ......is there any method in the package like cross validation can be used to find out the best number of components to be used without outfitting??
2- The contour representation in the module has no contribution controller ...is there a default value for favored and disfavored positions
3-what is the r2 adjusted ??
4-The difference between Top N and percentage
Thanks for ur support really