I am new to DS QSAR module and would like to ask some questions
1-Descriptors selection function ...does it exist? I mean if I calculate a set of descriptors and I want to select the best ones using a statistical technique like stepwise rergresion (forward or backward)..what shall I do ?
2-Validation methods :LOO or leave five out or bootstrapping or testing using extenral set or Y-randomization ....I know I can use external statistics package like minitab or spss to do such functions but what I am asking about :is there any script or protocol to carry out such validation ??
3-Applicability domain and leverage :Is there any automatic method to do so in the package???
If these features are available in other acclerys products,like MS or cerius2 plz inform me
1-Descriptors selection function ...does it exist? I mean if I calculate a set of descriptors and I want to select the best ones using a statistical technique like stepwise rergresion (forward or backward)..what shall I do ?
2-Validation methods :LOO or leave five out or bootstrapping or testing using extenral set or Y-randomization ....I know I can use external statistics package like minitab or spss to do such functions but what I am asking about :is there any script or protocol to carry out such validation ??
3-Applicability domain and leverage :Is there any automatic method to do so in the package???
If these features are available in other acclerys products,like MS or cerius2 plz inform me
