Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50379625=07S in crystal structure 3TKH

1. BindingDB_50379762.docklog
2. prot-log.txt
3. 3TKH-voxthresh-2.pdb
4. 3TKH-voxthresh-0.pdb
5. 3TKH-protomol.mol2
6. 3TKH-marked-vox.pdb
7. 3TKH-results.mol2
8. BindingDB_50379623.frags.mol2
9. 3TKH-results_BindingDB_50379636.mol2
10. 3TKH-results_BindingDB_50379748.mol2
11. 3TKH-results_BindingDB_50379623.mol2
12. 3TKH-results_BindingDB_50379759.mol2
13. BindingDB_50379628.docklog.mol2
14. BindingDB_50379625.docklog.results_tab.log
15. BindingDB_50379759.docklog.mol2
16. BindingDB_50379629.docklog.results_tab.log
17. 3TKH-voxthresh-1.pdb
18. 3TKH-results_BindingDB_50379632.mol2
19. BindingDB_50379758.mol2
20. BindingDB_50379750.docklog.results_tab.log
21. 3TKH-results_BindingDB_50379750.mol2
22. 3TKH_sdf-log.txt
23. BindingDB_50379631.docklog.mol2
24. BindingDB_50379631.docklog
25. BindingDB_50379623.docklog.mol2
26. BindingDB_50379631.frags.mol2
27. BindingDB_50379625.docklog.mol2
28. BindingDB_50379631.mol2
29. BindingDB_50379632.docklog
30. BindingDB_50379750.docklog.mol2
31. BindingDB_50379769.docklog
32. 3TKH-results_BindingDB_50379625.mol2
33. BindingDB_50379632.mol2
34. 3TKH-voxthresh-9.pdb
35. BindingDB_50379748.frags.mol2
36. log-results.mol2
37. BindingDB_50379632.docklog.results_tab.log
38. BindingDB_50379758.frags.mol2
39. BindingDB_50379762.docklog.mol2
40. 3TKH_congener-log.txt
41. 3TKH-results_BindingDB_50379633.mol2
42. 3TKH-voxthresh-4.pdb
43. 3TKH.csv
44. BindingDB_50379628.docklog.results_tab.log
45. BindingDB_50379629.mol2
46. BindingDB_50379628.mol2
47. BindingDB_50379629.docklog
48. BindingDB_50379747.docklog
49. 3TKH-results_tab.log
50. 3TKH-voxthresh-3.pdb
51. BindingDB_50379625.mol2
52. 3TKH_water.mol2
53. 3TKH-voxthresh-10.pdb
54. 07S.sdf
55. BindingDB_50379636.docklog.mol2
56. BindingDB_50379636.docklog
57. 3TKH-voxthresh-8.pdb
58. BindingDB_50379769.mol2
59. 3TKH-results_BindingDB_50379628.mol2
60. BindingDB_50379629.frags.mol2
61. BindingDB_50379631.docklog.results_tab.log
62. BindingDB_50379747.docklog.results_tab.log
63. log-results_tab.log
64. BindingDB_50379636.mol2
65. BindingDB_50379758.docklog.mol2
66. BindingDB_50379632.frags.mol2
67. protein_sampling.mol2
68. 3TKH_sdf.mol2
69. 3TKH-results_BindingDB_50379762.mol2
70. 3TKH-voxthresh-6.pdb
71. 3TKH_congener.mol2
72. BindingDB_50379633.docklog
73. BindingDB_50379750.frags.mol2
74. BindingDB_50379625.docklog
75. BindingDB_50379769.frags.mol2
76. BindingDB_50379762.docklog.results_tab.log
77. log
78. 3TKH-results_BindingDB_50379631.mol2
79. BindingDB_50379748.docklog.results_tab.log
80. BindingDB_50379747.mol2
81. BindingDB_50379769.docklog.mol2
82. BindingDB_50379623.docklog.results_tab.log
83. BindingDB_50379747.docklog.mol2
84. BindingDB_50379750.docklog
85. BindingDB_50379748.docklog
86. 3TKH-voxthresh-5.pdb
87. scale
88. BindingDB_50379759.docklog.results_tab.log
89. frag2.mol2
90. BindingDB_50379628.docklog
91. BindingDB_50379625.frags.mol2
92. BindingDB_50379758.docklog
93. prot.mol2
94. BindingDB_50379762.mol2
95. BindingDB_50379629.docklog.mol2
96. BindingDB_50379632.docklog.mol2
97. BindingDB_50379748.docklog.mol2
98. BindingDB_50379636.docklog.results_tab.log
99. BindingDB_50379758.docklog.results_tab.log
100. BindingDB_50379628.frags.mol2
101. BindingDB_50379748.mol2
102. 3TKH.mol2
103. 3TKH_ligand1.mol2
104. 3TKH-results_BindingDB_50379629.mol2
105. BindingDB_50379759.mol2
106. BindingDB_50379759.docklog
107. BindingDB_50379633.mol2
108. BindingDB_50379623.docklog
109. 3TKH-results_BindingDB_50379758.mol2
110. BindingDB_50379633.docklog.results_tab.log
111. 3TKH.Targets
112. 3TKH-results_BindingDB_50379747.mol2
113. BindingDB_50379762.frags.mol2
114. 3TKH_ligand0.mol2
115. BindingDB_50379633.frags.mol2
116. 3TKH.opt-protein-trim.mol2
117. bdb_3TKH_07S_sim.txt
118. BindingDB_50379759.frags.mol2
119. 3TKH.pdb
120. BindingDB_50379636.frags.mol2
121. BindingDB_50379633.docklog.mol2
122. bdb_3TKH_07S_3D.sdf
123. 3TKH-voxthresh-7.pdb
124. frag1.mol2
125. 3TKH-marked-protein.pdb
126. BindingDB_50379750.mol2
127. BindingDB_50379747.frags.mol2
128. BindingDB_50379623.mol2
129. BindingDB_50379769.docklog.results_tab.log