Table 4 Calculation of the orbital energy values of Hit compounds and training set compounds utilizing DFT. Only top four candidates are tabulated
Name | HOMO (eV) | LUMO (eV) | ∆E (eV) | IC50 |
|---|---|---|---|---|
Compound 1 | −0.17 | −0.02 | 0.14 |  |
Compound 2 | −0.18 | −0.06 | 0.11 |  |
Compound 3 | −0.19 | −0.07 | 0.12 |  |
Compound 4(Hit) | −0.15 | −0.08 | 0.07 |  |
T1 | −0.18 | − 0.10 | 0.08 | 0.2 |
T2 | −0.20 | −0.11 | 0.09 | 5.2 |
T12 | −0.18 | − 0.07 | 0.10 | 26 |
T14 | −0.18 | −0.07 | 0.10 | 29 |
T23 | −0.18 | −0.09 | 0.08 | 41,000 |
T24 | −0.20 | −0.11 | 0.09 | 45,000 |