Full input and output files for computationally docked structures of congeneric ligands similar to BDBM17988=UA4 in crystal structure 2I4Q

1. BindingDB_17978.docklog.mol2
2. 2I4Q-marked-protein.pdb
3. BindingDB_17988.docklog.mol2
4. 2I4Q-marked-vox.pdb
5. BindingDB_17988.frags.mol2
6. 2I4Q-protomol.mol2
7. BindingDB_17988.mol2
8. 2I4Q-results.mol2
9. BindingDB_17990.docklog
10. BindingDB_17990.docklog.mol2
11. BindingDB_17978.frags.mol2
12. BindingDB_17980.docklog.mol2
13. BindingDB_17980.docklog
14. BindingDB_17980.frags.mol2
15. BindingDB_17980.mol2
16. log
17. BindingDB_17981.docklog
18. BindingDB_17981.docklog.mol2
19. BindingDB_17981.frags.mol2
20. BindingDB_17981.mol2
21. BindingDB_50330347.docklog.mol2
22. BindingDB_17990.frags.mol2
23. BindingDB_17990.mol2
24. BindingDB_17991.docklog
25. BindingDB_17991.docklog.mol2
26. BindingDB_17988.docklog
27. BindingDB_17991.frags.mol2
28. BindingDB_17991.mol2
29. BindingDB_17998.docklog
30. 2I4Q.Targets
31. BindingDB_18007.mol2
32. 2I4Q-results_BindingDB_17978.mol2
33. 2I4Q-voxthresh-9.pdb
34. UA4.sdf
35. 2I4Q-results_BindingDB_17980.mol2
36. 2I4Q.csv
37. BindingDB_18008.mol2
38. 2I4Q-results_BindingDB_17981.mol2
39. 2I4Q.mol2
40. BindingDB_18010.mol2
41. 2I4Q-results_BindingDB_17988.mol2
42. 2I4Q.opt-protein-trim.mol2
43. 2I4Q-results_BindingDB_17991.mol2
44. 2I4Q.pdb
45. BindingDB_18011.mol2
46. 2I4Q-results_BindingDB_17998.mol2
47. 2I4Q_sdf.mol2
48. frag1.mol2
49. 2I4Q-results_BindingDB_18000.mol2
50. 2I4Q_water.mol2
51. frag2.mol2
52. 2I4Q-results_BindingDB_18008.mol2
53. BindingDB_17978.docklog
54. 2I4Q-results_BindingDB_18011.mol2
55. BindingDB_17998.docklog.mol2
56. 2I4Q-results_tab.log
57. BindingDB_17998.frags.mol2
58. 2I4Q-voxthresh-0.pdb
59. BindingDB_17998.mol2
60. 2I4Q-voxthresh-1.pdb
61. BindingDB_17999.docklog
62. 2I4Q-voxthresh-2.pdb
63. BindingDB_17999.docklog.mol2
64. 2I4Q-voxthresh-3.pdb
65. BindingDB_17999.frags.mol2
66. 2I4Q-voxthresh-4.pdb
67. BindingDB_17999.mol2
68. 2I4Q-voxthresh-5.pdb
69. BindingDB_18000.docklog
70. 2I4Q-voxthresh-6.pdb
71. BindingDB_18000.docklog.mol2
72. 2I4Q-voxthresh-7.pdb
73. BindingDB_18000.frags.mol2
74. 2I4Q-voxthresh-8.pdb
75. 2I4Q_congener-log.txt
76. BindingDB_18000.mol2
77. 2I4Q_congener.mol2
78. BindingDB_18006.docklog
79. 2I4Q_ligand0.mol2
80. BindingDB_18006.docklog.mol2
81. 2I4Q_ligand1.mol2
82. BindingDB_18006.frags.mol2
83. 2I4Q_sdf-log.txt
84. BindingDB_18006.mol2
85. BindingDB_17978.mol2
86. prot-log.txt
87. BindingDB_17978.docklog.results_tab.log
88. BindingDB_17980.docklog.results_tab.log
89. BindingDB_17981.docklog.results_tab.log
90. BindingDB_17988.docklog.results_tab.log
91. BindingDB_17990.docklog.results_tab.log
92. BindingDB_17991.docklog.results_tab.log
93. BindingDB_17998.docklog.results_tab.log
94. BindingDB_17999.docklog.results_tab.log
95. BindingDB_18000.docklog.results_tab.log
96. BindingDB_18006.docklog.results_tab.log
97. BindingDB_18007.docklog
98. BindingDB_18007.docklog.mol2
99. BindingDB_18007.docklog.results_tab.log
100. BindingDB_18007.frags.mol2
101. BindingDB_18008.docklog
102. BindingDB_18008.docklog.mol2
103. BindingDB_18008.docklog.results_tab.log
104. BindingDB_18008.frags.mol2
105. BindingDB_18010.docklog
106. BindingDB_18010.docklog.mol2
107. BindingDB_18010.docklog.results_tab.log
108. BindingDB_18010.frags.mol2
109. BindingDB_18011.docklog
110. BindingDB_18011.docklog.mol2
111. BindingDB_18011.docklog.results_tab.log
112. BindingDB_18011.frags.mol2
113. BindingDB_50330347.docklog
114. BindingDB_50330347.docklog.results_tab.log
115. BindingDB_50330347.frags.mol2
116. BindingDB_50330347.mol2
117. UnDockable.list
118. bdb_2I4Q_UA4_3D.sdf
119. bdb_2I4Q_UA4_sim.txt
120. log-results.mol2
121. log-results_tab.log
122. prot.mol2
123. protein_sampling.mol2
124. scale