Designing Focused Chemical Libraries Enriched in Protein-Protein Interaction Inhibitors using Machine-Learning Methods
Figure 4
Effect of molecular shape on descriptor RDF070m.
The RDF070m values have been calculated on 4 cocrystallized PPI inhibitors of the following PPIs: ICAM1/LFA, IL-2/IL-2Rα, p53/MDM2, and BIR3-Xiap/Smac. All 4 values are above the DTs threshold 13.31. The UI values are also indicated, as well as the planarity of the binding pocket (calculated from the PROTORP server, http://www.bioinformatics.sussex.ac.uk/protorp/). Also, on the panel below the calculated RDF070m values for 4 experimentally identified inhibitors (cyan) and 4 inactive compounds (green) of the CBFb/CBFa interaction taken from PubChemBioassay AID1434.