Table 2. Examples of the Generated Selective Inhibitors with High Dscores for Targeting EGFR and Their Predicted Properties^a.

^aGenerated structures with Dscores in the top 5% were divided into 20 clusters. Structures with the largest Dscores in each cluster were extracted, and top five structures and predicted properties are shown here. Predicted or calculated properties for each structure are as follows: Dscore, inhibitory activity against EGFR (EGFR) in pIC50, difference between the inhibitory activity against EGFR and the maximum inhibitory activity against the off-target proteins (delta bioactivity: Δ_BA) in pIC50, solubility (Sol) in logS, Caco-2 permeability (Perm) in log(μcm/s), metabolic stability in human liver microsomes (Stab) in 1 h remaining (%), oral rat acute toxicity (Tox) in LD50, synthetic accessibility score (SA), and drug-likeness (QED).