Table 4. Comparison of orbital energy values of hit compounds and training set compounds calculated by DFT.

Name	HOMO (eV)	LUMO (eV)	ΔEa (eV)	IC50 (nmol/L)
Asinex_139155 (Hit 1)	−0.189	−0.067	0.122
Asinex_178779 (Hit 3)	−0.195	−0.067	0.127
Asinex_22867	−0.195	−0.039	0.155
Asinex_132856 (Hit 2)	−0.195	−0.068	0.127
Asinex_142787	−0.196	−0.064	0.132
NCI_127946	−0.196	−0.047	0.148
Training 1	−0.196	−0.068	0.128	4.7
Training 3	−0.205	−0.077	0.128	7.6
Training 4	−0.209	−0.073	0.135	8.6
Training 12	−0.215	−0.066	0.149	480
Training 15	−0.224	−0.068	0.155	1 400
Training 19	−0.229	−0.040	0.189	9 600
Training 23	−0.244	−0.042	0.202	63 000

^a ΔE: energy gap (band gap) is the difference between HOMO and LUMO.