However, this study on PPARγ ligands provides an example proving that prospective docking and scoring can be very successful if the scoring function is appropriate for the target. In our recent study on CYP metabolic enzymes, no theoretically validated docking workflows could be generated for CYP2...
‘Remove Column’ function. Furthermore, the extracted raw data were pre-processed with a low variance filter in order to reduce the dimensionality of the dataset and filter out descriptors that have least impact on the target variable. An upper bound of 20% was chosen; thus, descriptors ...