Table 1.

Chemical structures and IC₅₀ values of the training set.

Compound 1 KS-1, 15.90 ± 0.91 µM	Compound 2 KS-2 > 100 µM
Compound 3 KS-03, 11.82 ± 0.82	Compound 4 KS-04, 29.84 ± 3.47
Compound 5 KS-05, 2.06 ± 0.16	Compound 6 KS-06, 8.31 ± 0.88
Compound 7 KS-07, 2.78 ± 0.22	Compound 8 KS-08, 3.07 ± 0.56
Compound 9 KS-09, 6.13 ± 0.09	Compound 10 KS-10, 7.06 ± 0.89
Compound 11 KS-11, 5.23 ± 0.53	Compound 12 KS-12, 3.17 ± 0.61
Compound 13 KS-13, 17.61 ± 1.68	Compound 14 KS-14, 15.62 ± 1.13
Compound 15 KS-15, 5.87 ± 0.76	Compound 16 KS-16, 5.88 ± 0.32
Compound 17 KS-17, 98.63 ± 4.12	Compound 18 KS-18, >100
Compound 19 KS-19, 26.11 ± 2.95	Compound 20 KS-20, 32.33 ± 0.82
Compound 21 KS-21, 33.16 ± 2.51	Compound 22 KS-22, 42.60 ± 0.09
Compound 23 KS-23, 12.78 ± 0.01	Compound 24 KS-24, 12.13 ± 1.84
Compound 25 KS-25, 28.7	Compound 26 KS-26, >100
Compound 27, KS-27, 37.4	Compound 28, KS-28, 61.1
Compound 29 KS-29, 27.4	Compound 30 KS-30, >100
Compound 31 KS-31, >100	Compound 32 KS-32, 41.0
Compound 33 KS-33, 29.4	Compound 34 KS-34, 45.9
Compound 35 KS-35, 48.4	Compound 36 KS-36, 33.6
Compound 37 KS-37, 28.2	Compound 38, KS-38
Compound 39 KS-39	Compound 40 KS-40
Compound 41 KS-41	Compound 42 KS-42
Compound 43 KS-43	Compound 44 KS-44
Compound 45 KS-45	Compound 46 KS-46
Compound 47 KS-47	Compound 48 KS-48
Compound 49 KS-49	Compound 50 KS-50
Compound 51 KS-51	Compound 52 KS-52
Compound 53 KS-53	Compound 54 KS-54
Compound 55 KS-55	Standard 1 Sitagliptin
Standard 2 Alogliptin	Standard 3 Metformin