Other Modeler File Formats

ADMET Modeler generates five output files as soon as model building is initiated: a tab-delimited data file (.dat) that records all descriptor and dependent variable values; a parameters file (.prm); a log file (.log); and a performance statistics summary file (.rms). The last two files are updated incrementally as models are added to the grid.

A Kohonen Self-Organizing Map file (.som) is written out if that method was selected for data set partitioning. It is, in fact, a kind of model file and so is described with the other model file formats.

For each model architecture generated in the performance grid, a predicted vs. observed (.pno) file is written that records the predicted and observed values for all molecules as well as whether they were assigned to the training pool (Trn/Ver) or to the test set. Note that data from .pno files can be imported into the ADMET Predictor spreadsheet as attributes once the corresponding structures have been read in.