Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50337283=BT9 in crystal structure 4DBU

1. BindingDB_17636.docklog.results_tab.log
2. BindingDB_50337287.docklog.results_tab.log
3. BindingDB_50337286.frags.mol2
4. 4DBU-results_BindingDB_50337285.mol2
5. BindingDB_50337279.mol2
6. prot-log.txt
7. 4DBU_ligand0.mol2
8. BindingDB_50337279.docklog.results_tab.log
9. BindingDB_50337286.docklog
10. bdb_4DBU_BT9_sim.txt
11. BindingDB_50337281.mol2
12. BindingDB_50337286.docklog.mol2
13. 4DBU.pdb
14. BindingDB_50337282.mol2
15. BindingDB_50337284.mol2
16. BindingDB_50337287.mol2
17. 4DBU-voxthresh-1.pdb
18. BindingDB_50337286.mol2
19. 4DBU-marked-protein.pdb
20. BindingDB_50337286.docklog.results_tab.log
21. BindingDB_50337288.docklog
22. BindingDB_50337280.docklog
23. 4DBU-results_BindingDB_50337282.mol2
24. 4DBU-voxthresh-5.pdb
25. 4DBU-voxthresh-8.pdb
26. 4DBU_sdf.mol2
27. 4DBU-marked-vox.pdb
28. 4DBU-voxthresh-6.pdb
29. 4DBU-voxthresh-7.pdb
30. 4DBU-results_BindingDB_50337287.mol2
31. log-results.mol2
32. 4DBU_congener-log.txt
33. BindingDB_50337285.docklog
34. BindingDB_50337279.frags.mol2
35. BindingDB_50337284.docklog
36. BindingDB_50337280.mol2
37. 4DBU-voxthresh-0.pdb
38. BindingDB_17636.mol2
39. 4DBU-results_BindingDB_50337279.mol2
40. 4DBU-results.mol2
41. 4DBU-voxthresh-2.pdb
42. BindingDB_50337283.docklog
43. BindingDB_50337280.frags.mol2
44. BindingDB_50337281.frags.mol2
45. log-results_tab.log
46. BindingDB_50337285.docklog.results_tab.log
47. 4DBU.mol2
48. 4DBU-results_tab.log
49. BindingDB_50337283.mol2
50. BindingDB_50337280.docklog.results_tab.log
51. 4DBU-results_BindingDB_50337283.mol2
52. protein_sampling.mol2
53. BindingDB_17636.docklog
54. BindingDB_50337288.docklog.mol2
55. BindingDB_50337287.docklog.mol2
56. BindingDB_50337287.frags.mol2
57. 4DBU-voxthresh-9.pdb
58. BindingDB_50337278.docklog.results_tab.log
59. BindingDB_50337281.docklog.results_tab.log
60. BindingDB_50337279.docklog
61. log
62. BindingDB_50337281.docklog.mol2
63. BindingDB_50337285.mol2
64. BindingDB_50337282.frags.mol2
65. BindingDB_50337285.frags.mol2
66. 4DBU-results_BindingDB_50337284.mol2
67. BindingDB_50337284.docklog.mol2
68. scale
69. frag2.mol2
70. BindingDB_50337287.docklog
71. 4DBU_sdf-log.txt
72. BindingDB_50337278.mol2
73. BindingDB_50337284.frags.mol2
74. prot.mol2
75. BindingDB_50337284.docklog.results_tab.log
76. 4DBU-results_BindingDB_50337278.mol2
77. BindingDB_50337282.docklog.mol2
78. 4DBU-protomol.mol2
79. BindingDB_50337279.docklog.mol2
80. BindingDB_50337285.docklog.mol2
81. 4DBU_congener.mol2
82. BindingDB_50337281.docklog
83. 4DBU_ligand1.mol2
84. BindingDB_50337280.docklog.mol2
85. BindingDB_50337278.docklog
86. BindingDB_50337283.docklog.mol2
87. BT9.sdf
88. 4DBU_water.mol2
89. BindingDB_50337288.mol2
90. BindingDB_50337288.frags.mol2
91. 4DBU-results_BindingDB_50337281.mol2
92. bdb_4DBU_BT9_3D.sdf
93. 4DBU-results_BindingDB_50337280.mol2
94. 4DBU.opt-protein-trim.mol2
95. BindingDB_50337282.docklog.results_tab.log
96. 4DBU.csv
97. BindingDB_50337278.frags.mol2
98. 4DBU-voxthresh-3.pdb
99. BindingDB_50337278.docklog.mol2
100. BindingDB_50337283.frags.mol2
101. BindingDB_50337283.docklog.results_tab.log
102. BindingDB_50337288.docklog.results_tab.log
103. frag1.mol2
104. 4DBU.Targets
105. 4DBU-voxthresh-4.pdb
106. 4DBU-results_BindingDB_50337286.mol2
107. BindingDB_17636.frags.mol2
108. BindingDB_50337282.docklog
109. BindingDB_17636.docklog.mol2