Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50382334=RX5 in crystal structure 3Q4B

1. BindingDB_50382333.docklog
2. BindingDB_29929.mol2
3. 3Q4B.Targets
4. BindingDB_29935.docklog.results_tab.log
5. 3Q4B-voxthresh-10.pdb
6. prot-log.txt
7. BindingDB_50305456.frags.mol2
8. 3Q4B-results_BindingDB_50305455.mol2
9. 3Q4B-results_BindingDB_29929.mol2
10. BindingDB_50382331.frags.mol2
11. BindingDB_50382332.frags.mol2
12. 3Q4B-voxthresh-3.pdb
13. BindingDB_50382332.docklog.results_tab.log
14. BindingDB_50382333.docklog.mol2
15. 3Q4B-results_BindingDB_50305463.mol2
16. 3Q4B-results.mol2
17. BindingDB_50305462.docklog
18. BindingDB_50382336.frags.mol2
19. BindingDB_50305458.docklog.results_tab.log
20. BindingDB_50305463.docklog.results_tab.log
21. BindingDB_50382331.mol2
22. BindingDB_29935.docklog
23. 3Q4B-voxthresh-9.pdb
24. BindingDB_50305458.docklog
25. 3Q4B-protomol.mol2
26. BindingDB_29929.docklog.results_tab.log
27. BindingDB_50305452.docklog
28. BindingDB_29929.frags.mol2
29. BindingDB_50382331.docklog
30. BindingDB_50382332.docklog
31. BindingDB_29930.docklog.mol2
32. BindingDB_50305458.docklog.mol2
33. RX5.sdf
34. BindingDB_50382333.docklog.results_tab.log
35. 3Q4B-results_BindingDB_50382334.mol2
36. BindingDB_50305466.docklog.results_tab.log
37. log-results.mol2
38. BindingDB_50305462.mol2
39. 3Q4B-marked-vox.pdb
40. BindingDB_29930.docklog
41. BindingDB_50305456.mol2
42. 3Q4B-voxthresh-1.pdb
43. 3Q4B-results_tab.log
44. 3Q4B-results_BindingDB_29930.mol2
45. BindingDB_50382334.frags.mol2
46. BindingDB_50305466.docklog.mol2
47. BindingDB_50305466.docklog
48. 3Q4B_ligand1.mol2
49. BindingDB_50305452.docklog.results_tab.log
50. 3Q4B.csv
51. 3Q4B-voxthresh-6.pdb
52. 3Q4B_sdf-log.txt
53. BindingDB_50305458.mol2
54. BindingDB_50382332.mol2
55. BindingDB_50382336.docklog.results_tab.log
56. BindingDB_50382331.docklog.mol2
57. 3Q4B_water.mol2
58. BindingDB_50305455.mol2
59. 3Q4B.opt-protein-trim.mol2
60. 3Q4B_sdf.mol2
61. BindingDB_29935.mol2
62. log-results_tab.log
63. BindingDB_50382334.docklog
64. BindingDB_50305456.docklog
65. BindingDB_50305466.mol2
66. BindingDB_50305466.frags.mol2
67. 3Q4B-results_BindingDB_50305452.mol2
68. protein_sampling.mol2
69. 3Q4B-voxthresh-2.pdb
70. BindingDB_50382336.docklog
71. BindingDB_50382332.docklog.mol2
72. 3Q4B_congener-log.txt
73. 3Q4B-voxthresh-4.pdb
74. 3Q4B-voxthresh-8.pdb
75. 3Q4B-results_BindingDB_50382331.mol2
76. log
77. BindingDB_50305455.frags.mol2
78. BindingDB_50305458.frags.mol2
79. BindingDB_29930.frags.mol2
80. BindingDB_50382331.docklog.results_tab.log
81. BindingDB_50305462.docklog.mol2
82. 3Q4B-results_BindingDB_50305456.mol2
83. BindingDB_29930.docklog.results_tab.log
84. BindingDB_50382334.docklog.mol2
85. BindingDB_50305455.docklog.mol2
86. 3Q4B-results_BindingDB_50305462.mol2
87. 3Q4B-results_BindingDB_50305466.mol2
88. scale
89. 3Q4B.pdb
90. frag2.mol2
91. prot.mol2
92. BindingDB_29929.docklog.mol2
93. 3Q4B-results_BindingDB_29935.mol2
94. BindingDB_50305456.docklog.mol2
95. BindingDB_29930.mol2
96. 3Q4B-voxthresh-5.pdb
97. bdb_3Q4B_RX5_sim.txt
98. BindingDB_50305452.mol2
99. BindingDB_50305455.docklog.results_tab.log
100. bdb_3Q4B_RX5_3D.sdf
101. UnDockable.list
102. BindingDB_50305455.docklog
103. BindingDB_50382336.mol2
104. BindingDB_29929.docklog
105. BindingDB_50305452.frags.mol2
106. BindingDB_50382334.mol2
107. BindingDB_50305463.docklog
108. 3Q4B.mol2
109. 3Q4B-voxthresh-0.pdb
110. 3Q4B-voxthresh-7.pdb
111. BindingDB_29935.frags.mol2
112. BindingDB_50305462.docklog.results_tab.log
113. BindingDB_50305463.docklog.mol2
114. 3Q4B-results_BindingDB_50305458.mol2
115. BindingDB_50382336.docklog.mol2
116. BindingDB_50305456.docklog.results_tab.log
117. 3Q4B-results_BindingDB_50382332.mol2
118. BindingDB_50305452.docklog.mol2
119. BindingDB_50305462.frags.mol2
120. BindingDB_50382333.mol2
121. 3Q4B_ligand0.mol2
122. BindingDB_29935.docklog.mol2
123. 3Q4B-marked-protein.pdb
124. BindingDB_50382333.frags.mol2
125. BindingDB_50305463.frags.mol2
126. BindingDB_50305463.mol2
127. 3Q4B_congener.mol2
128. frag1.mol2
129. BindingDB_50382334.docklog.results_tab.log