Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50255030=NVC in crystal structure 3E3U

1. BindingDB_50255066.docklog.results_tab.log
2. 3E3U-results_BindingDB_50255032.mol2
3. 3E3U-voxthresh-3.pdb
4. BindingDB_50255034.docklog.results_tab.log
5. BindingDB_50255003.frags.mol2
6. prot-log.txt
7. BindingDB_50255031.mol2
8. BindingDB_50255032.docklog.mol2
9. BindingDB_50255000.docklog.results_tab.log
10. BindingDB_50255001.frags.mol2
11. BindingDB_50255030.docklog.mol2
12. BindingDB_50255063.docklog.results_tab.log
13. BindingDB_50255002.docklog.results_tab.log
14. 3E3U_ligand0.mol2
15. 3E3U-voxthresh-7.pdb
16. BindingDB_50255033.mol2
17. 3E3U.csv
18. BindingDB_50255031.docklog
19. 3E3U.mol2
20. 3E3U_congener-log.txt
21. 3E3U_ligand1.mol2
22. 3E3U-protomol.mol2
23. BindingDB_50255001.docklog.results_tab.log
24. BindingDB_50255003.mol2
25. 3E3U-voxthresh-9.pdb
26. 3E3U.opt-protein-trim.mol2
27. BindingDB_50255001.docklog.mol2
28. 3E3U-results_BindingDB_50255003.mol2
29. BindingDB_50255000.mol2
30. 3E3U_sdf-log.txt
31. BindingDB_50255032.docklog.results_tab.log
32. BindingDB_50255031.frags.mol2
33. 3E3U-voxthresh-10.pdb
34. log-results.mol2
35. BindingDB_50255063.mol2
36. 3E3U.pdb
37. 3E3U-results_BindingDB_50255000.mol2
38. BindingDB_50255034.docklog
39. bdb_3E3U_NVC_3D.sdf
40. BindingDB_50255063.docklog.mol2
41. BindingDB_50255030.docklog.results_tab.log
42. BindingDB_50255030.mol2
43. BindingDB_50255065.frags.mol2
44. BindingDB_50255000.docklog.mol2
45. 3E3U-results_BindingDB_50255034.mol2
46. 3E3U-results_BindingDB_50255064.mol2
47. BindingDB_50255033.docklog.results_tab.log
48. BindingDB_50255004.mol2
49. BindingDB_50255030.frags.mol2
50. BindingDB_50255065.docklog.results_tab.log
51. log-results_tab.log
52. BindingDB_50255064.docklog.results_tab.log
53. 3E3U-results_BindingDB_50255030.mol2
54. BindingDB_50255033.frags.mol2
55. BindingDB_50255034.frags.mol2
56. protein_sampling.mol2
57. BindingDB_50255032.mol2
58. BindingDB_50255002.docklog.mol2
59. 3E3U_water.mol2
60. BindingDB_50255064.frags.mol2
61. log
62. BindingDB_50255064.docklog
63. BindingDB_50255003.docklog.results_tab.log
64. BindingDB_50255065.docklog.mol2
65. ligand_sampling.mol2
66. 3E3U-voxthresh-8.pdb
67. NVC.sdf
68. BindingDB_50255002.docklog
69. BindingDB_50255001.mol2
70. 3E3U-results_BindingDB_50255031.mol2
71. 3E3U-voxthresh-4.pdb
72. 3E3U-results.mol2
73. BindingDB_50255030.docklog
74. BindingDB_50255066.frags.mol2
75. 3E3U-results_BindingDB_50255001.mol2
76. BindingDB_50255004.frags.mol2
77. scale
78. BindingDB_50255000.docklog
79. frag2.mol2
80. BindingDB_50255032.docklog
81. BindingDB_50255033.docklog
82. prot.mol2
83. BindingDB_50255065.docklog
84. 3E3U-results_tab.log
85. 3E3U-marked-vox.pdb
86. 3E3U-voxthresh-2.pdb
87. 3E3U-marked-protein.pdb
88. BindingDB_50255004.docklog.mol2
89. 3E3U-results_BindingDB_50255065.mol2
90. BindingDB_50255002.mol2
91. BindingDB_50255065.mol2
92. 3E3U_ligand2.mol2
93. BindingDB_50255003.docklog.mol2
94. 3E3U-voxthresh-6.pdb
95. 3E3U-voxthresh-1.pdb
96. BindingDB_50255031.docklog.results_tab.log
97. BindingDB_50255063.docklog
98. 3E3U_sdf.mol2
99. BindingDB_50255031.docklog.mol2
100. 3E3U-voxthresh-5.pdb
101. BindingDB_50255034.mol2
102. 3E3U-results_BindingDB_50255002.mol2
103. BindingDB_50255066.mol2
104. 3E3U-voxthresh-0.pdb
105. BindingDB_50255063.frags.mol2
106. BindingDB_50255032.frags.mol2
107. BindingDB_50255004.docklog
108. BindingDB_50255033.docklog.mol2
109. BindingDB_50255066.docklog
110. 3E3U_congener.mol2
111. BindingDB_50255064.docklog.mol2
112. BindingDB_50255004.docklog.results_tab.log
113. BindingDB_50255000.frags.mol2
114. BindingDB_50255064.mol2
115. 3E3U.Targets
116. frag1.mol2
117. bdb_3E3U_NVC_sim.txt
118. BindingDB_50255034.docklog.mol2
119. BindingDB_50255066.docklog.mol2
120. BindingDB_50255003.docklog
121. BindingDB_50255001.docklog
122. BindingDB_50255002.frags.mol2