Table 2.

IFD Score, HOMO, LUMO, and binding energies (hartrees) for test compounds.

Compound	IFD Score	Number of Canonical Orbitals	QM/MM Energy	HOMO	LUMO	Energy Gap
Acarbose	−1131.85	170	−512.728183	−0.108797	0.091728	0.201
2	−1133.46	170	−512.694847	−0.10958	0.088141	0.198
1	−1134.96	170	−512.786174	−0.068128	0.121556	0.190
5	−1131.74	170	−512.708656	−0.103067	0.088501	0.192
3	−1133.32	170	−512.782343	−0.118446	0.081654	0.200
4	−1132.87	170	−512.795165	−0.094984	0.077919	0.173
6	−1131.09	170	−512.751505	−0.108385	0.103096	0.211
Myricetin (MYC)	−1132.91	170	−512.7611	−0.118972	0.093787	0.213
7	−1131.83	170	−512.775685	−0.098428	0.099785	0.198
8	−1130.88	170	−512.753084	−0.106348	0.083171	0.190
10	−1129.54	170	−512.687624	−0.08808	0.148653	0.237
9	−1131.07	170	−512.787028	−0.11625	0.098969	0.215
12	−1127.55	170	−512.724293	−0.118931	0.090068	0.209
11	−1130.52	170	−512.771419	−0.120463	0.098182	0.219

HUMO: highest occupied molecular orbital; QM/MM: quantum mechanism/molecular mechanics; LUMO: lowest unoccupied molecular orbital.