Full input and output files for computationally docked structures of congeneric ligands similar to BDBM17054=UCN in crystal structure 1PKD

1. 1PKD-voxthresh-4.pdb
2. BindingDB_6745.frags.mol2
3. BindingDB_31096.mol2
4. BindingDB_50059889.docklog.results_tab.log
5. prot-log.txt
6. BindingDB_6742.mol2
7. BindingDB_6772.docklog
8. BindingDB_6742.docklog.results_tab.log
9. 1PKD-results_BindingDB_17054.mol2
10. 1PKD-marked-protein.pdb
11. BindingDB_6781.mol2
12. 1PKD-voxthresh-6.pdb
13. BindingDB_17140.frags.mol2
14. 1PKD-voxthresh-0.pdb
15. BindingDB_6772.docklog.mol2
16. 1PKD.Targets
17. 1PKD-results.mol2
18. BindingDB_17140.docklog.results_tab.log
19. BindingDB_50326053.frags.mol2
20. BindingDB_17054.docklog.results_tab.log
21. 1PKD_sdf.mol2
22. BindingDB_6763.docklog.results_tab.log
23. bdb_1PKD_UCN_sim.txt
24. 1PKD.mol2
25. BindingDB_50326053.docklog.mol2
26. 1PKD-voxthresh-5.pdb
27. BindingDB_50059889.docklog.mol2
28. 1PKD-protomol.mol2
29. BindingDB_17054.frags.mol2
30. BindingDB_6760.docklog.mol2
31. log-results.mol2
32. BindingDB_6781.frags.mol2
33. BindingDB_6742.frags.mol2
34. BindingDB_6763.mol2
35. BindingDB_6760.frags.mol2
36. 1PKD.csv
37. BindingDB_6772.docklog.results_tab.log
38. 1PKD-voxthresh-1.pdb
39. 1PKD_water.mol2
40. 1PKD_sdf-log.txt
41. BindingDB_6742.docklog
42. BindingDB_6742.docklog.mol2
43. BindingDB_50326053.mol2
44. 1PKD_ligand1.mol2
45. 1PKD-voxthresh-3.pdb
46. BindingDB_17054.docklog
47. log-results_tab.log
48. BindingDB_6760.mol2
49. BindingDB_31096.docklog.mol2
50. BindingDB_6763.docklog.mol2
51. BindingDB_17054.mol2
52. BindingDB_50308060.docklog.results_tab.log
53. BindingDB_50326053.docklog.results_tab.log
54. BindingDB_50308060.docklog.mol2
55. BindingDB_6770.docklog
56. BindingDB_50326053.docklog
57. broken.mol2
58. 1PKD-voxthresh-9.pdb
59. BindingDB_6745.docklog.mol2
60. BindingDB_50308060.frags.mol2
61. BindingDB_6763.frags.mol2
62. 1PKD.opt-protein-trim.mol2
63. BindingDB_6772.mol2
64. log
65. BindingDB_17140.docklog.mol2
66. 1PKD-voxthresh-7.pdb
67. ligand_sampling.mol2
68. BindingDB_6745.docklog.results_tab.log
69. BindingDB_6770.mol2
70. BindingDB_17054.docklog.mol2
71. BindingDB_6781.docklog
72. BindingDB_6781.docklog.results_tab.log
73. BindingDB_2579.frags.mol2
74. BindingDB_6745.docklog
75. 1PKD-voxthresh-8.pdb
76. BindingDB_2579.docklog
77. 1PKD_congener.mol2
78. BindingDB_31096.docklog
79. scale
80. frag2.mol2
81. BindingDB_50059889.docklog
82. BindingDB_6763.docklog
83. BindingDB_6770.docklog.mol2
84. prot.mol2
85. BindingDB_50059889.frags.mol2
86. bdb_1PKD_UCN_3D.sdf
87. BindingDB_50308060.docklog
88. BindingDB_50308060.mol2
89. BindingDB_6745.mol2
90. BindingDB_17140.mol2
91. BindingDB_31096.docklog.results_tab.log
92. 1PKD.pdb
93. UCN.sdf
94. 1PKD-marked-vox.pdb
95. UnDockable.list
96. BindingDB_6770.frags.mol2
97. BindingDB_2579.mol2
98. BindingDB_31096.frags.mol2
99. BindingDB_2579.docklog.mol2
100. 1PKD-voxthresh-10.pdb
101. BindingDB_6760.docklog.results_tab.log
102. BindingDB_6781.docklog.mol2
103. BindingDB_2579.docklog.results_tab.log
104. 1PKD_congener-log.txt
105. 1PKD_ligand0.mol2
106. BindingDB_6772.frags.mol2
107. BindingDB_17140.docklog
108. BindingDB_6760.docklog
109. BindingDB_6770.docklog.results_tab.log
110. frag1.mol2
111. 1PKD-results_tab.log
112. 1PKD-voxthresh-2.pdb
113. BindingDB_50059889.mol2