Full input and output files for computationally docked structures of congeneric ligands similar to BDBM2579=STU in crystal structure 1AQ1

1. BindingDB_6745.frags.mol2
2. BindingDB_31096.mol2
3. BindingDB_50059889.docklog.results_tab.log
4. prot-log.txt
5. 1AQ1.opt-protein-trim.mol2
6. 1AQ1_sdf-log.txt
7. BindingDB_6742.mol2
8. BindingDB_6772.docklog
9. 1AQ1-protomol.mol2
10. 1AQ1_sdf.mol2
11. BindingDB_6721.docklog
12. BindingDB_6742.docklog.results_tab.log
13. BindingDB_6781.mol2
14. BindingDB_17140.frags.mol2
15. BindingDB_6772.docklog.mol2
16. bdb_1AQ1_STU_sim.txt
17. BindingDB_17140.docklog.results_tab.log
18. BindingDB_50326053.frags.mol2
19. BindingDB_17054.docklog.results_tab.log
20. BindingDB_6763.docklog.results_tab.log
21. 1AQ1.pdb
22. STU.sdf
23. 1AQ1.Targets
24. BindingDB_50326053.docklog.mol2
25. BindingDB_50059889.docklog.mol2
26. BindingDB_17054.frags.mol2
27. 1AQ1-voxthresh-8.pdb
28. BindingDB_6760.docklog.mol2
29. log-results.mol2
30. BindingDB_6781.frags.mol2
31. 1AQ1-results.mol2
32. 1AQ1-voxthresh-7.pdb
33. bdb_1AQ1_STU_3D.sdf
34. BindingDB_6742.frags.mol2
35. BindingDB_6763.mol2
36. BindingDB_6760.frags.mol2
37. BindingDB_6772.docklog.results_tab.log
38. BindingDB_6742.docklog
39. BindingDB_6742.docklog.mol2
40. BindingDB_50326053.mol2
41. BindingDB_17054.docklog
42. BindingDB_6721.frags.mol2
43. log-results_tab.log
44. BindingDB_6760.mol2
45. BindingDB_31096.docklog.mol2
46. BindingDB_6763.docklog.mol2
47. BindingDB_17054.mol2
48. BindingDB_50308060.docklog.results_tab.log
49. 1AQ1-voxthresh-5.pdb
50. BindingDB_50326053.docklog.results_tab.log
51. BindingDB_50308060.docklog.mol2
52. BindingDB_6770.docklog
53. BindingDB_50326053.docklog
54. broken.mol2
55. BindingDB_6745.docklog.mol2
56. BindingDB_50308060.frags.mol2
57. BindingDB_6763.frags.mol2
58. BindingDB_6721.docklog.results_tab.log
59. BindingDB_6772.mol2
60. log
61. BindingDB_17140.docklog.mol2
62. 1AQ1.mol2
63. 1AQ1-results_BindingDB_2579.mol2
64. BindingDB_6745.docklog.results_tab.log
65. 1AQ1_congener-log.txt
66. BindingDB_6770.mol2
67. BindingDB_17054.docklog.mol2
68. BindingDB_6781.docklog
69. BindingDB_6781.docklog.results_tab.log
70. BindingDB_2579.frags.mol2
71. 1AQ1-results_tab.log
72. BindingDB_6745.docklog
73. BindingDB_2579.docklog
74. BindingDB_31096.docklog
75. scale
76. BindingDB_6721.docklog.mol2
77. 1AQ1-marked-vox.pdb
78. frag2.mol2
79. BindingDB_50059889.docklog
80. BindingDB_6763.docklog
81. BindingDB_6770.docklog.mol2
82. prot.mol2
83. 1AQ1-results_BindingDB_17054.mol2
84. BindingDB_50059889.frags.mol2
85. 1AQ1-voxthresh-4.pdb
86. 1AQ1_congener.mol2
87. BindingDB_50308060.docklog
88. BindingDB_50308060.mol2
89. BindingDB_6745.mol2
90. 1AQ1.csv
91. BindingDB_17140.mol2
92. BindingDB_31096.docklog.results_tab.log
93. 1AQ1-voxthresh-1.pdb
94. BindingDB_6721.mol2
95. 1AQ1-voxthresh-10.pdb
96. UnDockable.list
97. BindingDB_6770.frags.mol2
98. BindingDB_2579.mol2
99. BindingDB_31096.frags.mol2
100. 1AQ1-voxthresh-3.pdb
101. 1AQ1-marked-protein.pdb
102. 1AQ1-voxthresh-0.pdb
103. BindingDB_2579.docklog.mol2
104. 1AQ1-voxthresh-9.pdb
105. BindingDB_6760.docklog.results_tab.log
106. BindingDB_6781.docklog.mol2
107. BindingDB_2579.docklog.results_tab.log
108. 1AQ1_water.mol2
109. BindingDB_6772.frags.mol2
110. BindingDB_17140.docklog
111. BindingDB_6760.docklog
112. 1AQ1_ligand0.mol2
113. BindingDB_6770.docklog.results_tab.log
114. frag1.mol2
115. 1AQ1-voxthresh-2.pdb
116. 1AQ1-voxthresh-6.pdb
117. BindingDB_50059889.mol2