Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50329770=J71 in crystal structure 3MHL

1. BindingDB_50329770.docklog
2. BindingDB_50329772.docklog
3. prot-log.txt
4. BindingDB_50329761.docklog
5. BindingDB_50329767.docklog
6. 3MHL-protomol.mol2
7. BindingDB_50329768.docklog.results_tab.log
8. 3MHL.opt-protein-trim.mol2
9. BindingDB_50329767.frags.mol2
10. BindingDB_50329772.docklog.mol2
11. BindingDB_50329771.docklog
12. 3MHL-results_BindingDB_50329770.mol2
13. BindingDB_50329766.mol2
14. BindingDB_50329770.docklog.results_tab.log
15. BindingDB_50329764.frags.mol2
16. 3MHL_ligand1.mol2
17. BindingDB_50329770.frags.mol2
18. BindingDB_50329761.docklog.results_tab.log
19. 3MHL-voxthresh-5.pdb
20. log-results.mol2
21. BindingDB_50329766.docklog
22. 3MHL-voxthresh-0.pdb
23. 3MHL-voxthresh-7.pdb
24. 3MHL-results.mol2
25. 3MHL-voxthresh-3.pdb
26. bdb_3MHL_J71_sim.txt
27. 3MHL.csv
28. 3MHL.Targets
29. log-results_tab.log
30. BindingDB_50329761.docklog.mol2
31. 3MHL_sdf-log.txt
32. BindingDB_50329761.frags.mol2
33. 3MHL-results_BindingDB_50329767.mol2
34. 3MHL-voxthresh-10.pdb
35. 3MHL-results_BindingDB_50329764.mol2
36. protein_sampling.mol2
37. 3MHL_ligand2.mol2
38. bdb_3MHL_J71_3D.sdf
39. 3MHL-voxthresh-1.pdb
40. BindingDB_50329764.docklog
41. 3MHL-voxthresh-9.pdb
42. 3MHL_ligand0.mol2
43. 3MHL-voxthresh-6.pdb
44. BindingDB_50329768.frags.mol2
45. BindingDB_50329768.mol2
46. log
47. 3MHL-marked-vox.pdb
48. BindingDB_50329771.frags.mol2
49. ligand_sampling.mol2
50. BindingDB_50329767.docklog.mol2
51. 3MHL_congener.mol2
52. BindingDB_50329761.mol2
53. BindingDB_50329766.docklog.mol2
54. BindingDB_50329770.docklog.mol2
55. BindingDB_50329766.docklog.results_tab.log
56. BindingDB_50329767.docklog.results_tab.log
57. scale
58. frag2.mol2
59. 3MHL.mol2
60. prot.mol2
61. BindingDB_50329764.docklog.results_tab.log
62. BindingDB_50329771.mol2
63. 3MHL_congener-log.txt
64. BindingDB_50329768.docklog
65. 3MHL-voxthresh-8.pdb
66. BindingDB_50329768.docklog.mol2
67. BindingDB_50329771.docklog.mol2
68. 3MHL-results_tab.log
69. 3MHL-voxthresh-4.pdb
70. J71.sdf
71. 3MHL-results_BindingDB_50329761.mol2
72. BindingDB_50329772.mol2
73. 3MHL_water.mol2
74. BindingDB_50329772.frags.mol2
75. BindingDB_50329770.mol2
76. 3MHL-voxthresh-2.pdb
77. 3MHL-marked-protein.pdb
78. BindingDB_50329771.docklog.results_tab.log
79. 3MHL-results_BindingDB_50329768.mol2
80. BindingDB_50329767.mol2
81. BindingDB_50329772.docklog.results_tab.log
82. 3MHL-results_BindingDB_50329771.mol2
83. 3MHL.pdb
84. 3MHL_sdf.mol2
85. frag1.mol2
86. BindingDB_50329764.docklog.mol2
87. 3MHL-results_BindingDB_50329766.mol2
88. BindingDB_50329764.mol2
89. BindingDB_50329766.frags.mol2