Table 1: AutoDock Vina and DOCK 6 parameters.

PROTEIN / AutoDock Vina / DOCK 6
1AGW / center_x = 9.877 / size_x = 20 / sphere selector = 10 / showbox = 5
center_y = 3.592 / size_y = 20
center_z = 23.95 / size_z = 20
1DDX / center_x = 29.484 / size_x = 22 / sphere selector = 10 / showbox = 5
center_y = 25.227 / size_y = 20
center_z = 13.079 / size_x = 20
1GKC / center_x = 65.607 / size_x = 30 / sphere selector = 10 / showbox = 5
center_y = 31.083 / size_y = 30
center_z = 117.843 / size_z = 30
1GMY / center_x = 32.865 / size_x = 20
center_y = 33.969 / size_y = 20 / sphere selector = 10 / showbox = 5
center_z = 34.56 / size_z = 20
1LD8 / center_x = 17.11 / size_x = 20 / sphere selector = 8 / showbox = 5
center_y = 134.16 / size_y = 20
center_z = -0.224 / size_x = 22
1LF3 / center_x = 16.215 / size_x = 20 / sphere selector = 5 / showbox = 5
center_y = 6.85 / size_y = 20
center_z = 27.605 / size_x = 20
1W6M / center_x = 0.255 / size_x = 20 / sphere selector = 8 / showbox = 5
center_y = 59.904 / size_y = 20
center_z = 24.582 / size_x = 20
1W22 / center_x = 2.629 / size_x = 20 / sphere selector = 8 / showbox = 4
center_y = 17.878 / size_y = 20
center_z = 20.533 / size_x = 20
1Z57 / center_x = 5.753 / size_x = 20 / sphere selector = 6 / showbox = 6
center_y = 12.504 / size_y = 20
center_z = 22.714 / size_x = 20
1ZZ1 / center_x = -6.754 / size_x = 20 / sphere selector = 8 / showbox = 5
center_y = -10.28 / size_y = 20
center_z = 39.379 / size_x = 22
2HYY / center_x = 14.878 / size_x = 26 / sphere selector = 8 / showbox = 5
center_y = 16.836 / size_y = 24
center_z = 17.241 / size_x = 20
2QHN / center_x = 16.878 / size_x = 20 / sphere selector = 8 / showbox = 5
center_y = -2.077 / size_y = 20
center_z = 10.069 / size_x = 20
2VV9 / center_x = 1.153 / size_x = 20 / sphere selector = 8 / showbox = 5
center_y = 25.239 / size_y = 26
center_z = 8.877 / size_x = 20
2W15 / center_x = 10.427 / size_x = 22 / sphere selector = 8 / showbox = 5
center_y = 12.508 / size_y = 20
center_z = 21.129 / size_x = 20
2ZOQ / center_x = 28.616 / size_x = 20 / sphere selector = 10 / showbox = 5
center_y = 6.817 / size_y = 20
center_z = 18.181 / size_x = 20
3BPF / center_x = -58.692 / size_x = 20 / sphere selector = 8 / showbox = 5
center_y = -1.308 / size_y = 20
center_z = -16.809 / size_x = 20
3BZ3 / center_x = 10.151 / size_x = 20 / sphere selector = 8 / showbox = 5
center_y = 2.763 / size_y = 20
center_z = 5.109 / size_x = 22
3C4C / center_x = 1.322 / size_x = 24 / sphere selector = 10 / showbox = 5
center_y = -2.007 / size_y = 20
center_z = -19.035 / size_x = 20
3DV3 / center_x = 39.338 / size_x = 20 / sphere selector = 10 / showbox = 5
center_y = -13.865 / size_y = 20
center_z = -1.25 / size_x = 22
3EDQ / center_x = -6.665 / size_x = 22 / sphere selector = 8 / showbox = 5
center_y = -9.032 / size_y = 20
center_z = 9.374 / size_x = 24
3ENE / center_x = 44.579 / size_x = 20 / sphere selector = 10 / showbox = 5
center_y = 12.607 / size_y = 20
center_z = 31.809 / size_x = 20
3EYG / center_x = 9.875 / size_x = 20 / sphere selector = 8 / showbox = 5
center_y = 13.903 / size_y = 20
center_z = -14.249 / size_x = 20
3FAP / center_x = -9.223 / size_x = 28 / sphere selector = 8 / showbox = 5
center_y = 26.776 / size_y = 20
center_z = 35.832 / size_x = 26
3FL5 / center_x = 23.377 / size_x = 20 / sphere selector = 8 / showbox = 5
center_y = 6.903 / size_y = 20
center_z = 17.405 / size_x = 20
3G0E / center_x = 34.578 / size_x = 20 / sphere selector = 8 / showbox = 5
center_y = -2.765 / size_y = 22
center_z = -77.946 / size_x = 20
3HIG / center_x = -30.091 / size_x = 20 / sphere selector = 10 / showbox = 5
center_y = -11.251 / size_y = 20
center_z = 74.57 / size_x = 24
3JYA / center_x = 6.633 / size_x = 20 / sphere selector = 10 / showbox = 5
center_y = 82.108 / size_y = 20
center_z = 0.512 / size_x = 20
4AGN / center_x = 91.928 / size_x = 20 / sphere selector = 10 / showbox = 5
center_y = 97.075 / size_y = 24
center_z = -45.241 / size_x = 20
4EY7 / center_x = -13.988 / size_x = 20 / sphere selector = 10 / showbox = 5
center_y = -44.066 / size_y = 20
center_z = 27.109 / size_x = 20
4IAR / center_x = -11.562 / size_x = 20 / sphere selector = 10 / showbox = 5
center_y = -16.851 / size_y = 20
center_z = 21.260 / size_x = 20
4J56 / center_x = -30.861 / size_x = 30 / sphere selector = 8 / showbox = 8
center_y = -108.847 / size_y = 20
center_z = 197.847 / size_x = 20

Table 2: Druglikeness results.

Molecule Name / Druglikeness
ZINC69482230 / 0.03
ZINC01645590 / 0.06
ZINC03875620 / 0.06
ZINC06403375 / 0.06
ZINC69482277 / 0.06
ZINC69482313 / 0.10
ZINC69482274 / 0.11
ZINC13451751 / 0.14
ZINC13451755 / 0.14
ZINC69482266 / 0.14
ZINC14593896 / 0.19
ZINC69482316 / 0.22
ZINC69482421 / 0.24
ZINC01626261 / 0.27
ZINC05842416 / 0.28
ZINC06092198 / 0.28
ZINC69482218 / 0.29
ZINC13397330 / 0.30
ZINC00119983 / 0.32
ZINC13513540 / 0.35
ZINC00058118 / 0.36
ZINC69481956 / 0.37
ZINC69482023 / 0.37
ZINC03871358 / 0.40
ZINC05733652 / 0.40
ZINC14807483 / 0.40
ZINC69482338 / 0.40
ZINC14438231 / 0.43
ZINC14762732 / 0.43
ZINC00105086 / 0.44
ZINC00105086 / 0.44
ZINC66112069 / 0.46
ZINC69482570 / 0.47
ZINC29037474 / 0.50
ZINC69482092 / 0.50
ZINC69482097 / 0.50
ZINC69482246 / 0.50
ZINC69482249 / 0.50
ZINC69482253 / 0.50
ZINC69482256 / 0.50
ZINC69482475 / 0.50
ZINC69482479 / 0.50
ZINC69482032 / 0.54
ZINC14436305 / 0.57
ZINC14728236 / 0.57
ZINC01603364 / 0.61
ZINC01611275 / 0.61
ZINC69482243 / 0.61
ZINC04165898 / 0.62
ZINC69482165 / 0.62
ZINC14697392 / 0.63
ZINC13462926 / 0.75
ZINC69481876 / 0.76
ZINC69481892 / 0.76
ZINC06041137 / 0.81
ZINC15119278 / 0.90
ZINC44676140 / 0.90
ZINC34400854 / 0.93
ZINC69482153 / 0.95
ZINC69482510 / 1.02
ZINC15150762 / 1.08
ZINC69482521 / 1.15
ZINC14646949 / 1.21
ZINC69481889 / 1.26
ZINC14556518 / 1.33
ZINC69482418 / 1.33
ZINC69482009 / 1.45
ZINC69482017 / 1.45
ZINC69482055 / 1.47
ZINC69482135 / 1.52
ZINC69481972 / 1.58
ZINC69481975 / 1.58
ZINC69482018 / 1.68
ZINC69482196 / 1.71
ZINC08221201 / 1.77
ZINC08674087 / 1.77
ZINC05421170 / 2.02
ZINC69482369 / 2.02
ZINC69482333 / 2.14
ZINC69482447 / 2.15
ZINC28538823 / 2.19
ZINC01721695 / 2.22
ZINC30726399 / 2.38
ZINC01557254 / 2.42
ZINC69482424 / 2.49
ZINC69482242 / 2.55
ZINC00001084 / 2.59
ZINC69482416 / 2.60
ZINC69482169 / 2.65
ZINC18286095 / 2.84
ZINC13523214 / 2.90
ZINC01843030 / 2.96
ZINC69482473 / 3.03
ZINC69482536 / 3.07
ZINC04098855 / 3.32
ZINC00265484 / 4.00
ZINC00265484 / 4.00
ZINC14724215 / 4.21

Table 3: DBVS results using AutoDock Vina program. The highlighted green values have bigger affinity for the receptor than the crystallographic ligand.

Binding Energy (Kcal/mol)
Molecular / 1AGW / 1ZZ1 / 2ZOQ / 3C4C / 3EYG / 3FL5 / 3G0E / 3HIG / 3JYA / 4EY7
Targets
Crystallographic / -7.7 / -8.68 / -7.12 / -11.9 / -7.38 / -9.82 / -10.38 / -7.58 / -7.9 / -8.42
ZINC00001084 / -5.40 / -4.36 / -5.96 / -5.24 / -5.24 / -5.24 / -5.21 / -5.38 / -5.26 / -5.27
ZINC00058118 / -7.30 / -7.82 / -8.34 / -7.82 / -7.82 / -7.82 / -7.92 / -7.94 / -7.87 / -7.87
ZINC00105086 / -7.90 / -6.70 / -8.40 / -7.67 / -7.67 / -7.67 / -7.62 / -7.80 / -7.68 / -7.69
ZINC00119983 / -7.50 / -6.80 / -8.50 / -7.60 / -7.60 / -7.60 / -7.62 / -7.78 / -7.64 / -7.65
ZINC00265484 / -6.50 / -5.90 / -7.20 / -6.53 / -6.53 / -6.53 / -6.54 / -6.67 / -6.56 / -6.57
ZINC01557254 / -8.30 / -6.94 / -9.00 / -8.08 / -8.08 / -8.08 / -8.04 / -8.26 / -8.11 / -8.11
ZINC01603364 / -4.88 / -5.60 / -5.14 / -5.21 / -5.21 / -5.21 / -5.27 / -5.21 / -5.22 / -5.22
ZINC01611275 / -7.80 / -7.00 / -8.90 / -7.90 / -7.90 / -7.90 / -7.92 / -8.10 / -7.94 / -7.95
ZINC01626261 / -8.40 / -7.40 / -9.20 / -8.33 / -8.33 / -8.33 / -8.32 / -8.50 / -8.36 / -8.37
ZINC01645590 / -8.22 / -6.90 / -9.04 / -8.05 / -8.05 / -8.05 / -8.02 / -8.24 / -8.08 / -8.09
ZINC01721695 / -9.08 / -7.10 / -9.00 / -8.39 / -8.39 / -8.39 / -8.26 / -8.49 / -8.38 / -8.38
ZINC01843030 / -4.66 / -6.40 / -4.88 / -5.31 / -5.31 / -5.31 / -5.44 / -5.25 / -5.33 / -5.33
ZINC03871358 / -8.20 / -8.00 / -8.90 / -8.37 / -8.37 / -8.37 / -8.40 / -8.48 / -8.40 / -8.40
ZINC03875620 / -7.74 / -7.00 / -9.80 / -8.18 / -8.18 / -8.18 / -8.27 / -8.52 / -8.27 / -8.28
ZINC04098855 / -6.66 / -5.90 / -7.00 / -6.52 / -6.52 / -6.52 / -6.49 / -6.61 / -6.53 / -6.53
ZINC04165898 / -8.20 / -6.26 / -7.70 / -7.39 / -7.39 / -7.39 / -7.22 / -7.42 / -7.36 / -7.35
ZINC05421170 / -7.68 / -6.10 / -8.58 / -7.45 / -7.45 / -7.45 / -7.41 / -7.67 / -7.49 / -7.49
ZINC05733652 / -8.26 / -7.40 / -8.90 / -8.19 / -8.19 / -8.19 / -8.17 / -8.33 / -8.21 / -8.22
ZINC05842416 / -8.20 / -7.80 / -9.00 / -8.33 / -8.33 / -8.33 / -8.36 / -8.47 / -8.37 / -8.37
ZINC06041137 / -9.80 / -8.14 / -9.94 / -9.29 / -9.29 / -9.29 / -9.19 / -9.40 / -9.29 / -9.30
ZINC06092198 / -8.40 / -7.60 / -9.10 / -8.37 / -8.37 / -8.37 / -8.36 / -8.51 / -8.39 / -8.40
ZINC06403375 / -7.50 / -7.26 / -9.66 / -8.14 / -8.14 / -8.14 / -8.27 / -8.47 / -8.23 / -8.25
ZINC08221201 / -7.32 / -7.46 / -8.32 / -7.70 / -7.70 / -7.70 / -7.78 / -7.84 / -7.74 / -7.75
ZINC08674087 / -7.42 / -7.70 / -8.36 / -7.83 / -7.83 / -7.83 / -7.91 / -7.95 / -7.87 / -7.88
ZINC13397330 / -6.82 / -8.08 / -7.30 / -7.40 / -7.40 / -7.40 / -7.52 / -7.40 / -7.42 / -7.43
ZINC13451751 / -7.30 / -7.82 / -8.78 / -7.97 / -7.97 / -7.97 / -8.10 / -8.16 / -8.03 / -8.04
ZINC13451755 / -7.68 / -6.60 / -8.58 / -7.62 / -7.62 / -7.62 / -7.61 / -7.81 / -7.66 / -7.66
ZINC13462926 / -8.36 / -10.64 / -9.38 / -9.46 / -9.46 / -9.46 / -9.68 / -9.49 / -9.51 / -9.52
ZINC13513540 / 0.00 / 0.00 / 0.00 / 0.00 / 0.00 / 0.00 / 0.00 / 0.00 / 0.00 / 0.00
ZINC13523214 / -7.70 / -6.66 / -9.30 / -7.89 / -7.89 / -7.89 / -7.92 / -8.18 / -7.95 / -7.97
ZINC14436305 / -7.76 / -6.10 / -8.60 / -7.49 / -7.49 / -7.49 / -7.43 / -7.70 / -7.52 / -7.52
ZINC14438231 / -7.40 / -7.00 / -8.60 / -7.67 / -7.67 / -7.67 / -7.72 / -7.86 / -7.72 / -7.73
ZINC14556518 / -7.58 / -7.98 / -8.46 / -8.01 / -8.01 / -8.01 / -8.09 / -8.11 / -8.05 / -8.05
ZINC14593896 / -6.30 / -6.70 / -6.70 / -6.57 / -6.57 / -6.57 / -6.62 / -6.60 / -6.58 / -6.59
ZINC14646949 / -8.20 / -6.92 / -9.06 / -8.06 / -8.06 / -8.06 / -8.03 / -8.25 / -8.09 / -8.10
ZINC14697392 / -6.90 / -6.20 / -7.50 / -6.87 / -6.87 / -6.87 / -6.86 / -6.99 / -6.89 / -6.90
ZINC14724215 / -6.90 / -6.00 / -7.32 / -6.74 / -6.74 / -6.74 / -6.71 / -6.85 / -6.76 / -6.76
ZINC14728236 / -7.80 / -6.90 / -7.46 / -7.39 / -7.39 / -7.39 / -7.30 / -7.38 / -7.37 / -7.37
ZINC14762732 / -7.80 / -7.40 / -9.30 / -8.17 / -8.17 / -8.17 / -8.24 / -8.41 / -8.23 / -8.24
ZINC14807483 / -8.30 / -8.30 / -8.90 / -8.50 / -8.50 / -8.50 / -8.54 / -8.59 / -8.53 / -8.53
ZINC15119278 / -8.40 / -9.76 / -8.30 / -8.82 / -8.82 / -8.82 / -8.90 / -8.73 / -8.82 / -8.82
ZINC15150762 / -8.70 / -7.30 / -9.44 / -8.48 / -8.48 / -8.48 / -8.44 / -8.66 / -8.51 / -8.51
ZINC18286095 / -6.50 / -6.10 / -6.80 / -6.47 / -6.47 / -6.47 / -6.46 / -6.53 / -6.48 / -6.48
ZINC28538823 / -7.26 / -7.10 / -7.70 / -7.35 / -7.35 / -7.35 / -7.37 / -7.43 / -7.37 / -7.38
ZINC29037474 / -7.40 / -5.78 / -8.20 / -7.13 / -7.13 / -7.13 / -7.07 / -7.33 / -7.16 / -7.16
ZINC30726399 / -8.20 / -7.14 / -8.96 / -8.10 / -8.10 / -8.10 / -8.08 / -8.27 / -8.13 / -8.14
ZINC34400854 / -7.40 / -6.10 / -9.30 / -7.60 / -7.60 / -7.60 / -7.64 / -7.95 / -7.68 / -7.69
ZINC44676140 / -8.38 / -9.80 / -8.30 / -8.83 / -8.83 / -8.83 / -8.92 / -8.74 / -8.83 / -8.83
ZINC66112069 / -9.20 / -8.10 / -7.98 / -8.43 / -8.43 / -8.43 / -8.27 / -8.31 / -8.37 / -8.36
ZINC69481876 / -7.20 / -7.30 / -7.60 / -7.37 / -7.37 / -7.37 / -7.40 / -7.42 / -7.38 / -7.39
ZINC69481889 / -7.60 / -7.50 / -9.00 / -8.03 / -8.03 / -8.03 / -8.12 / -8.24 / -8.09 / -8.10
ZINC69481892 / -8.70 / -7.50 / 6.36 / -3.28 / -3.28 / -3.28 / -2.20 / -1.14 / -2.63 / -2.51
ZINC69481956 / -8.38 / -7.90 / -9.06 / -8.45 / -8.45 / -8.45 / -8.46 / -8.57 / -8.47 / -8.48
ZINC69481972 / -9.08 / -7.80 / -9.00 / -8.63 / -8.63 / -8.63 / -8.54 / -8.68 / -8.62 / -8.62
ZINC69481975 / -9.02 / -7.80 / -9.00 / -8.61 / -8.61 / -8.61 / -8.52 / -8.67 / -8.60 / -8.60
ZINC69482009 / -8.94 / -7.40 / -9.04 / -8.46 / -8.46 / -8.46 / -8.36 / -8.56 / -8.46 / -8.46
ZINC69482017 / -8.92 / -7.40 / -9.02 / -8.45 / -8.45 / -8.45 / -8.35 / -8.54 / -8.45 / -8.45
ZINC69482018 / -7.24 / -6.00 / -5.68 / -6.31 / -6.31 / -6.31 / -6.12 / -6.14 / -6.24 / -6.22
ZINC69482023 / -9.00 / -8.00 / -9.50 / -8.83 / -8.83 / -8.83 / -8.80 / -8.96 / -8.85 / -8.86
ZINC69482032 / -8.70 / -7.40 / -8.08 / -8.06 / -8.06 / -8.06 / -7.93 / -8.04 / -8.03 / -8.02
ZINC69482055 / -8.00 / -7.68 / -8.50 / -8.06 / -8.06 / -8.06 / -8.07 / -8.15 / -8.08 / -8.08
ZINC69482092 / -7.00 / -5.88 / -8.42 / -7.10 / -7.10 / -7.10 / -7.12 / -7.37 / -7.16 / -7.17
ZINC69482097 / -7.20 / -5.90 / -7.90 / -7.00 / -7.00 / -7.00 / -6.96 / -7.17 / -7.03 / -7.03
ZINC69482135 / -8.80 / -7.04 / -5.32 / -7.05 / -7.05 / -7.05 / -6.70 / -6.64 / -6.90 / -6.87
ZINC69482153 / -7.20 / -7.00 / -7.60 / -7.27 / -7.27 / -7.27 / -7.28 / -7.34 / -7.28 / -7.29
ZINC69482165 / -8.20 / -5.96 / -7.70 / -7.29 / -7.29 / -7.29 / -7.10 / -7.33 / -7.26 / -7.25
ZINC69482169 / -8.30 / -5.96 / -7.26 / -7.17 / -7.17 / -7.17 / -6.95 / -7.15 / -7.12 / -7.11
ZINC69482196 / -6.00 / -5.60 / -6.80 / -6.13 / -6.13 / -6.13 / -6.16 / -6.27 / -6.17 / -6.17
ZINC69482218 / -9.14 / -7.40 / -8.24 / -8.26 / -8.26 / -8.26 / -8.08 / -8.22 / -8.22 / -8.21
ZINC69482230 / -8.38 / -8.20 / -9.50 / -8.69 / -8.69 / -8.69 / -8.76 / -8.87 / -8.74 / -8.75
ZINC69482242 / -7.40 / -6.60 / -8.56 / -7.52 / -7.52 / -7.52 / -7.54 / -7.73 / -7.57 / -7.58