7.8.1. Loading the Data
Begin by loading the inhibitor data set into ADMET Predictor. Using FILE>>Open, browse to the Tutorial/AIDD folder in your ADMET Predictor application data directory. Select the BACE1-AMIDINE-370.xtk file and click Open.
This data set consists of 358 compounds taken from the 395 produced in the tutorial on Curating Data on BACE inhibitors, plus 12 compounds from Rombouts et al. Stereo duplicates included for the curation tutorial and in the Rombouts article were removed, retaining only the stereoisomer with the highest pIC50. The molecules are sorted by activity (pIC50), from lowest to highest.
