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

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