The overall characteristics of our PPI library compounds, known PPI inhibitors, and FDA approved small-molecule drugs were analyzed.
We have made histograms of physicochemical properties: Molecular Weight, ALogP, Number of Rings, Number of Hydrogen Acceptors, Number of Rule-of-4 (Ro4) violations, Density Maps of Principal Moment of Inertia (PMI).
As a result, overall, the physicochemical properties of the PPI library were larger than the average of small-molecule drugs and close to those of the known PPI inhibitors. Howere, ALogP was lower than the average of known PPI inhibitors that are considered to have advantageous properties for drug development. The Ro4 violation histgram shows the differences in the characteristics of these datasets. The PPI library is comprised of compounds that bridge small-molecule drugs with known PPI inhibitors.