Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50155556=MAJ in crystal structure 2QOA

1. 2QOA-voxthresh-2.pdb
2. BindingDB_11031.mol2
3. 2QOA.Targets
4. 2QOA-voxthresh-10.pdb
5. 2QOA-marked-protein.pdb
6. BindingDB_11036.frags.mol2
7. BindingDB_50155556.docklog.mol2
8. 2QOA-voxthresh-1.pdb
9. prot-log.txt
10. 2QOA-voxthresh-0.pdb
11. 2QOA-voxthresh-3.pdb
12. BindingDB_11031.frags.mol2
13. BindingDB_13419.mol2
14. BindingDB_11037.frags.mol2
15. BindingDB_11036.docklog.mol2
16. 2QOA-results_BindingDB_11028.mol2
17. BindingDB_11037.docklog.results_tab.log
18. BindingDB_11028.frags.mol2
19. 2QOA-voxthresh-5.pdb
20. BindingDB_13419.docklog.mol2
21. 2QOA-voxthresh-7.pdb
22. BindingDB_50155556.docklog
23. BindingDB_50155549.docklog.results_tab.log
24. BindingDB_50155549.docklog.mol2
25. BindingDB_11039.frags.mol2
26. BindingDB_13419.docklog.results_tab.log
27. 2QOA-voxthresh-6.pdb
28. 2QOA_congener-log.txt
29. 2QOA_ligand3.mol2
30. BindingDB_11038.frags.mol2
31. 2QOA-results_BindingDB_50155549.mol2
32. BindingDB_11028.docklog
33. BindingDB_50155556.docklog.results_tab.log
34. 2QOA-voxthresh-4.pdb
35. log-results.mol2
36. 2QOA_sdf-log.txt
37. 2QOA.opt-protein-trim.mol2
38. bdb_2QOA_MAJ_sim.txt
39. BindingDB_50155549.frags.mol2
40. 2QOA-results_BindingDB_50155556.mol2
41. 2QOA-results_BindingDB_11031.mol2
42. BindingDB_11031.docklog.results_tab.log
43. 2QOA-marked-vox.pdb
44. BindingDB_50155549.mol2
45. BindingDB_50155549.docklog
46. 2QOA_ligand2.mol2
47. 2QOA.mol2
48. 2QOA-voxthresh-9.pdb
49. BindingDB_11039.mol2
50. log-results_tab.log
51. BindingDB_50155556.mol2
52. BindingDB_11028.docklog.results_tab.log
53. BindingDB_13419.frags.mol2
54. BindingDB_11037.docklog
55. BindingDB_11038.docklog
56. 2QOA-results_BindingDB_13419.mol2
57. MAJ.sdf
58. 2QOA.pdb
59. protein_sampling.mol2
60. 2QOA-results.mol2
61. 2QOA_congener.mol2
62. 2QOA-results_BindingDB_11036.mol2
63. BindingDB_13419.docklog
64. BindingDB_11038.mol2
65. BindingDB_11036.docklog
66. 2QOA-results_BindingDB_11038.mol2
67. 2QOA_water.mol2
68. log
69. ligand_sampling.mol2
70. 2QOA-voxthresh-8.pdb
71. 2QOA_ligand1.mol2
72. BindingDB_11037.mol2
73. BindingDB_11038.docklog.mol2
74. 2QOA_sdf.mol2
75. BindingDB_11039.docklog.mol2
76. BindingDB_11036.mol2
77. BindingDB_50155556.frags.mol2
78. BindingDB_11039.docklog
79. 2QOA-results_BindingDB_11037.mol2
80. scale
81. frag2.mol2
82. prot.mol2
83. 2QOA-results_tab.log
84. 2QOA_ligand0.mol2
85. BindingDB_11028.mol2
86. BindingDB_11031.docklog.mol2
87. 2QOA.csv
88. 2QOA-protomol.mol2
89. BindingDB_11031.docklog
90. 2QOA-results_BindingDB_11039.mol2
91. BindingDB_11039.docklog.results_tab.log
92. bdb_2QOA_MAJ_3D.sdf
93. BindingDB_11028.docklog.mol2
94. BindingDB_11036.docklog.results_tab.log
95. BindingDB_11038.docklog.results_tab.log
96. frag1.mol2
97. BindingDB_11037.docklog.mol2