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. 2020 Feb 19;10:1675. doi: 10.3389/fphar.2019.01675

Table 1.

The list of 38 protein targets that we considered in this study along with the number of active and decoy molecules that were available for each protein target, and the respective number of active and decoy conformers we generated. These targets correspond to the “Dud38” subset in DUD-E.

Target Description Active Mols. Decoy Mols. Active Confs. Decoy Confs. Confs./mol (Actives) Confs./mol (Decoys)
ACE Angiotensin-converting enzyme 282 16,900 31,947 1,266,730 113 74
ACES Acetylcholinesterase 453 26,250 55,549 2,153,887 122 82
ADA Adenosine deaminase 93 5,450 7,786 332,177 83 60
ALDR Aldose reductase 159 9,000 4,797 375,355 30 41
AMPC Beta-lactamase 48 2,850 1,351 99,431 28 34
ANDR Androgen Receptor 269 14,350 12,068 543,761 44 37
CDK2 Cyclin-dependent kinase 2 474 27,850 21,273 1,371,687 44 49
COMT Catechol O-methyltransferase 41 3,850 1,262 147,125 30 38
DYR Dihydrofolate reductase 231 17,200 16,679 873,009 72 50
EGFR Epidermal growth factor receptor erbB1 542 35,050 41,580 2,405,525 76 68
ESR1 Estrogen receptor alpha 383 20,685 21,024 1,212,349 54 58
FA10 Coagulation factor X 537 28,325 38,757 2,087,845 72 73
FGFR1 Fibroblast growth factor receptor 1 139 8,700 9,232 535,529 66 61
GCR Glucocorticoid receptor 258 15,000 12,111 652,595 46 43
HIVPR Human immunodeficiency virus type 1 protease 536 35,750 67,552 3,436,686 126 96
HIVRT Human immunodeficiency virus type 1 reverse transcriptase 338 18,891 16,576 836,334 49 44
HMDH HMG-CoA reductase 170 8,750 22,037 827,459 129 94
HS90A Heat shock protein HSP 90-alpha 88 4,850 4,918 235,367 55 48
INHA Enoyl-[acyl-carrier-protein] reductase 43 2,300 3,900 118,362 90 51
KITH Thymidine kinase 57 2,850 3,168 150,295 55 52
MCR Mineralocorticoid receptor 94 5,150 3,960 215,697 42 41
MK14 MAP kinase p38 alpha 578 35,850 34,310 2,096,198 59 58
NRAM Neuraminidase 98 6,200 6,030 325,337 61 52
PARP1 Poly [ADP-ribose] polymerase-1 508 30,050 18,925 1,242,760 37 41
PDE5A Phosphodiesterase 5A 398 27,550 32,657 1,876,746 82 68
PGH1 Cyclooxygenase-1 195 10,800 8,123 410,263 41 37
PGH2 Cyclooxygenase-2 435 23,150 19,598 960,837 45 41
PNPH Purine nucleoside phosphorylase 103 6,950 3,277 284,801 31 40
PPARG Peroxisome proliferator-activated receptor gamma 484 25,300 71,166 2,527,881 147 99
PRGR Progesterone receptor 293 15,650 13,041 578,492 44 36
PUR2 GAR transformylase 50 2,700 7,931 195,987 158 72
PYGM Muscle glycogen phosphorylase 77 3,950 3,300 212,652 42 53
RXRA Retinoid X receptor alpha 131 6,950 8,008 316,919 61 45
SAHH Adenosylhomocysteinase 63 3,450 1,883 118,691 29 34
SRC Tyrosine-protein kinase SRC 524 34,500 39,561 2,313,655 75 67
THRB Thrombin 461 27,004 57,028 2,131,048 123 78
TRY1 Trypsin I 449 25,980 47,961 1,933,063 106 74
VGFR2 Vascular endothelial growth factor receptor 2 409 24,950 25,349 1,518,622 61 60