Table 2. DOCK6 Grid Scores and Ranks for Compounds Evaluated in This Study (Figure 6).
| DOCK
grid scorea (rank)b |
||||||
|---|---|---|---|---|---|---|
| compound name | 6O55 | 4GRD | 1XMP | 3OPQ | 2H31 | 1D7A |
| Lapatinib | –71.28 (5) | –75.16 (5) | –66.00 (12) | –68.59 (178) | –55.44 (37) | –70.13 (6) |
| Crizotinib | –69.44 (8) | –70.32 (7) | –49.82 (57) | –48.29 (364) | –47.94 (194) | –69.28 (8) |
| Famotidine | –69.36 (9) | –61.77 (80) | –51.59 (85) | –48.18 (367) | –43.46 (374) | –68.1 (11) |
| Valacyclovir | –67.99 (12) | –63.20 (57) | –52.56 (165) | –55.06 (107) | –46.74 (239) | –68.71 (9) |
| Nefazodone | –68.44 (10) | –70.75 (6) | –57.72 (42) | –59.58 (51) | –49.31 (152) | –64.82 (23) |
| Carvedilol | –68.10 (11) | –62.56 (67) | –56.24 (64) | –61.72 (32) | –51.59 (90) | –66.12 (14) |
| Hydroxychloroquine | –67.42 (14) | –63.76 (42) | –52.66 (161) | –51.23 (224) | –45.04 (306) | –68.31 (10) |
| Avanafil | –66.98 (15) | –63.51 (48) | –61.12 (18) | –62.48 (26) | –51.20 (100) | –65.19 (20) |
| Cangrelorc | –84.17 | –79.05 | –101.34 | –86.60 | –94.07 | –82.75 |
| Ketoconazole | –65.56 (13) | –68.16 (10) | –58.36 (36) | –54.22 (126) | –52.50 (68) | –63.55 (31) |
| Nintedanib | –66.79 (16) | –63.57 (45) | –57.89 (41) | –62.13 (29) | –49.95 (133) | –59.3 (94) |
| Aclidinium | –66.49 (18) | –68.34 (9) | –53.88 (121) | –57.96 (61) | –50.45 (117) | –65.28 (19) |
| Formoterol | –65.50 (22) | –67.42 (15) | –55.52 (76) | –57.09 (797) | –51.64 (89) | –64.7 (24) |
| Nizatidine | –65.29 (23) | –52.74 (343) | –46.83 (397) | –50.35 (266) | –44.81 (318) | –62.8 (33) |
| Valbenazine | –64.27 (29) | –64.07 (39) | –49.85 (256) | –45.65 (705) | –43.06 (395) | –63.95 (27) |
| Afatinib | –64.21 (30) | –66.28 (24) | –55.84 (70) | –49.88 (334) | –47.87 (199) | –60.16 (80) |
| Valganciclovir | –70.32 (6) | –67.87 (11) | –56.29 (63) | –57.40 (72) | –45.26 (292) | –72.56 (5) |
| Sertaconazole | –62.85 (44) | –61.45 (88) | –51.42 (190) | –54.91 (110) | –44.30 (233) | –61.74 (48) |
| Vardenafil | –62.65 (48) | –63.42 (54) | –55.55 (75) | –56.42 (85) | –56.24 (32) | –61.4 (55) |
| Indacaterol | –61.97 (53) | –67.83 (12) | –53.40 (132) | –58.39 (57) | –48.83 (164) | –64.94 (22) |
| Sildenafil | –61.71 (56) | –63.18 (58) | –53.88 (122) | –57.29 (77) | –54.28 (50) | –61.22 (58) |
| Isavuconazonium sulfatec | –82.28 | –92.24 | –72.58 | –64.02 | –63.43 | –78.88 |
| Alfuzosin | –61.24 (60) | –65.50 (51) | –53.14 (149) | –55.36 (98) | –45.03 (307) | –61.32 (56) |
| Bosutinib | –62.25 (52) | –64.71 (54) | –53.20 (147) | 53.92 (132) | –53.09 (60) | –61.63 (50) |
| Olodaterol | –63.18 (39) | –63.06 (91) | –51.54 (186) | –54.45 (117) | –49.59 (142) | –62.30 (41) |
b
Dock Grid energy score—a summation of the electrostatic and van der Waals interactions in kcal/mol.
a
Rank on list after filtering chemical descriptors (see the Materials and Methodssection for additional details).
c
Compounds on the list before filtering that had a relatively high grid score when docked against 4GRD and 6O55 but did not fit the filtering criteria.