Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50005861=MTX in crystal structure 1AO8

1. 1AO8-voxthresh-2.pdb
2. 1AO8-results_BindingDB_50016461.mol2
3. BindingDB_50326678.docklog.mol2
4. BindingDB_50326680.docklog.results_tab.log
5. BindingDB_50008291.docklog.mol2
6. BindingDB_50016461.frags.mol2
7. prot-log.txt
8. BindingDB_50326674.docklog
9. BindingDB_50326674.mol2
10. BindingDB_50326674.docklog.mol2
11. 1AO8-voxthresh-10.pdb
12. MTX.sdf
13. bdb_1AO8_MTX_sim.txt
14. BindingDB_50326675.docklog
15. BindingDB_50028603.mol2
16. BindingDB_50326678.frags.mol2
17. BindingDB_50010932.frags.mol2
18. 1AO8-results_BindingDB_50028604.mol2
19. BindingDB_50326675.docklog.results_tab.log
20. 1AO8.mol2
21. 1AO8-results_BindingDB_50326674.mol2
22. BindingDB_50326674.docklog.results_tab.log
23. BindingDB_50004545.mol2
24. 1AO8.opt-protein-trim.mol2
25. BindingDB_50016461.docklog.results_tab.log
26. BindingDB_50326680.docklog
27. 1AO8-results_BindingDB_50326675.mol2
28. 1AO8-results_BindingDB_50016460.mol2
29. BindingDB_50016460.frags.mol2
30. BindingDB_50326679.frags.mol2
31. 1AO8-marked-vox.pdb
32. log-results.mol2
33. 1AO8-results.mol2
34. 1AO8-results_BindingDB_18050.mol2
35. 1AO8-marked-protein.pdb
36. BindingDB_50326680.mol2
37. BindingDB_50004545.docklog
38. BindingDB_50010932.docklog.results_tab.log
39. BindingDB_50008291.frags.mol2
40. BindingDB_50326678.mol2
41. BindingDB_50022388.docklog.results_tab.log
42. BindingDB_50326675.docklog.mol2
43. 1AO8.pdb
44. BindingDB_18050.docklog.mol2
45. BindingDB_50326678.docklog
46. BindingDB_50004544.docklog.results_tab.log
47. 1AO8-voxthresh-1.pdb
48. BindingDB_50008291.mol2
49. BindingDB_18050.mol2
50. 1AO8_sdf-log.txt
51. log-results_tab.log
52. BindingDB_50326679.docklog
53. BindingDB_18050.frags.mol2
54. BindingDB_50326675.mol2
55. BindingDB_50028604.docklog.results_tab.log
56. BindingDB_18050.docklog
57. BindingDB_50028603.docklog
58. BindingDB_50016461.mol2
59. protein_sampling.mol2
60. BindingDB_50326680.frags.mol2
61. BindingDB_50028604.docklog
62. 1AO8_ligand0.mol2
63. BindingDB_50016460.docklog
64. BindingDB_50010932.mol2
65. BindingDB_50326678.docklog.results_tab.log
66. log
67. 1AO8-results_BindingDB_50326679.mol2
68. BindingDB_50326679.docklog.results_tab.log
69. ligand_sampling.mol2
70. 1AO8-results_BindingDB_50028603.mol2
71. BindingDB_50016460.docklog.results_tab.log
72. BindingDB_50326675.frags.mol2
73. BindingDB_50326679.mol2
74. BindingDB_50028603.docklog.results_tab.log
75. 1AO8-voxthresh-6.pdb
76. BindingDB_50004544.docklog.mol2
77. BindingDB_50016460.mol2
78. BindingDB_50004545.docklog.results_tab.log
79. 1AO8-voxthresh-3.pdb
80. 1AO8-results_tab.log
81. 1AO8-voxthresh-4.pdb
82. BindingDB_50326674.frags.mol2
83. BindingDB_18050.docklog.results_tab.log
84. BindingDB_50028604.frags.mol2
85. 1AO8-voxthresh-0.pdb
86. BindingDB_50022388.docklog.mol2
87. BindingDB_50028604.docklog.mol2
88. BindingDB_50008291.docklog.results_tab.log
89. 1AO8-voxthresh-8.pdb
90. BindingDB_50004544.mol2
91. scale
92. BindingDB_50022388.mol2
93. 1AO8.Targets
94. frag2.mol2
95. BindingDB_50028603.frags.mol2
96. BindingDB_50326680.docklog.mol2
97. 1AO8-protomol.mol2
98. prot.mol2
99. BindingDB_50010932.docklog
100. 1AO8_model.pdb
101. BindingDB_50016461.docklog
102. 1AO8_congener-log.txt
103. BindingDB_50028603.docklog.mol2
104. 1AO8_sdf.mol2
105. BindingDB_50016461.docklog.mol2
106. BindingDB_50004545.frags.mol2
107. 1AO8-results_BindingDB_50004545.mol2
108. BindingDB_50010932.docklog.mol2
109. BindingDB_50326679.docklog.mol2
110. 1AO8-results_BindingDB_50008291.mol2
111. 1AO8-results_BindingDB_50004544.mol2
112. BindingDB_50016460.docklog.mol2
113. BindingDB_50022388.docklog
114. 1AO8-voxthresh-7.pdb
115. 1AO8_congener.mol2
116. BindingDB_50008291.docklog
117. BindingDB_50028604.mol2
118. 1AO8.csv
119. BindingDB_50004545.docklog.mol2
120. bdb_1AO8_MTX_3D.sdf
121. 1AO8-voxthresh-9.pdb
122. 1AO8-results_BindingDB_50326678.mol2
123. 1AO8-voxthresh-5.pdb
124. BindingDB_50004544.frags.mol2
125. frag1.mol2
126. BindingDB_50004544.docklog
127. BindingDB_50022388.frags.mol2