Full input and output files for computationally docked structures of congeneric ligands similar to BDBM16510=E6C in crystal structure 1ITO

1. BindingDB_16501.mol2
2. 1ITO.mol2
3. BindingDB_16497.mol2
4. 1ITO.Targets
5. prot-log.txt
6. BindingDB_16508.docklog.mol2
7. 1ITO-voxthresh-9.pdb
8. BindingDB_50042436.docklog
9. BindingDB_16503.frags.mol2
10. BindingDB_16511.docklog.mol2
11. BindingDB_16501.docklog
12. 1ITO_ligand0.mol2
13. BindingDB_16506.docklog.results_tab.log
14. BindingDB_16506.docklog.mol2
15. E6C.sdf
16. 1ITO-voxthresh-7.pdb
17. BindingDB_16503.docklog.results_tab.log
18. 1ITO-voxthresh-3.pdb
19. BindingDB_16511.frags.mol2
20. BindingDB_16504.mol2
21. 1ITO-results_BindingDB_16499.mol2
22. 1ITO-marked-protein.pdb
23. 1ITO-voxthresh-2.pdb
24. 1ITO-voxthresh-1.pdb
25. BindingDB_16510.docklog.results_tab.log
26. 1ITO-protomol.mol2
27. 1ITO-voxthresh-6.pdb
28. BindingDB_16505.mol2
29. BindingDB_16503.mol2
30. 1ITO_water.mol2
31. BindingDB_16510.docklog.mol2
32. BindingDB_16510.docklog
33. log-results.mol2
34. BindingDB_16500.docklog
35. BindingDB_16497.docklog
36. BindingDB_16505.docklog
37. 1ITO-voxthresh-8.pdb
38. BindingDB_16509.docklog.mol2
39. BindingDB_16503.docklog.mol2
40. 1ITO-results_BindingDB_16510.mol2
41. 1ITO_congener-log.txt
42. BindingDB_16508.docklog.results_tab.log
43. BindingDB_16502.docklog.results_tab.log
44. BindingDB_16508.docklog
45. 1ITO-voxthresh-5.pdb
46. BindingDB_16497.docklog.results_tab.log
47. BindingDB_16501.docklog.mol2
48. BindingDB_16499.docklog.results_tab.log
49. BindingDB_16504.docklog.results_tab.log
50. log-results_tab.log
51. BindingDB_16510.frags.mol2
52. BindingDB_16509.mol2
53. BindingDB_16506.mol2
54. protein_sampling.mol2
55. BindingDB_16505.frags.mol2
56. BindingDB_50042436.docklog.mol2
57. BindingDB_16499.mol2
58. BindingDB_16511.mol2
59. BindingDB_16511.docklog.results_tab.log
60. BindingDB_16500.docklog.mol2
61. BindingDB_16497.frags.mol2
62. 1ITO-results_BindingDB_16506.mol2
63. BindingDB_16508.mol2
64. BindingDB_16509.frags.mol2
65. 1ITO-results_BindingDB_16509.mol2
66. log
67. 1ITO-results_BindingDB_16502.mol2
68. BindingDB_16500.frags.mol2
69. ligand_sampling.mol2
70. bdb_1ITO_E6C_3D.sdf
71. BindingDB_16505.docklog.results_tab.log
72. BindingDB_16506.frags.mol2
73. BindingDB_16502.docklog
74. 1ITO-results_BindingDB_16500.mol2
75. BindingDB_16511.docklog
76. 1ITO-results.mol2
77. 1ITO.pdb
78. BindingDB_16502.mol2
79. scale
80. frag2.mol2
81. bdb_1ITO_E6C_sim.txt
82. BindingDB_16504.frags.mol2
83. prot.mol2
84. 1ITO_sdf.mol2
85. 1ITO-results_BindingDB_16503.mol2
86. BindingDB_16505.docklog.mol2
87. BindingDB_16504.docklog.mol2
88. BindingDB_16499.frags.mol2
89. 1ITO-marked-vox.pdb
90. 1ITO-results_BindingDB_16504.mol2
91. 1ITO-results_BindingDB_16508.mol2
92. 1ITO-results_BindingDB_16501.mol2
93. BindingDB_16502.frags.mol2
94. BindingDB_50042436.mol2
95. BindingDB_16497.docklog.mol2
96. BindingDB_16503.docklog
97. BindingDB_16510.mol2
98. BindingDB_16509.docklog.results_tab.log
99. BindingDB_16500.docklog.results_tab.log
100. BindingDB_50042436.docklog.results_tab.log
101. BindingDB_16506.docklog
102. BindingDB_16501.frags.mol2
103. 1ITO.opt-protein-trim.mol2
104. 1ITO_sdf-log.txt
105. 1ITO_congener.mol2
106. 1ITO-voxthresh-4.pdb
107. 1ITO.csv
108. BindingDB_16501.docklog.results_tab.log
109. BindingDB_16504.docklog
110. 1ITO-voxthresh-0.pdb
111. BindingDB_16499.docklog
112. BindingDB_16500.mol2
113. BindingDB_50042436.frags.mol2
114. BindingDB_16499.docklog.mol2
115. BindingDB_16502.docklog.mol2
116. 1ITO-results_BindingDB_16505.mol2
117. BindingDB_16509.docklog
118. frag1.mol2
119. 1ITO-results_tab.log
120. 1ITO-results_BindingDB_16497.mol2
121. BindingDB_16508.frags.mol2