7.6. Curating Data on BACE Inhibitors

7.6. Curating Data on BACE Inhibitors

The aim of this tutorial is to give you a sense of the wide range of features in ADMET Predictor that can be brought to bear on curation problems and how those features relate to one another. We have broken the process up into four stages:

1. Opening a SMILES file of BACE1 inhibitors that was downloaded from ChEMBL.

2. Filtering out compounds with undesirable properties.

3. Cleaning the data by removing duplicates and unnecessary attributes.

4. Scaffold-based Compound Filtering to remove compounds not containing an amidine group.