Full input and output files for computationally docked structures of congeneric ligands similar to BDBM12020=IOC in crystal structure 1I9O

1. BindingDB_12020.mol2
2. BindingDB_12015.frags.mol2
3. 1I9O-results.mol2
4. 1I9O-protomol.mol2
5. prot-log.txt
6. BindingDB_12018.frags.mol2
7. bdb_1I9O_IOC_sim.txt
8. BindingDB_12015.docklog
9. 1I9O.pdb
10. 1I9O-voxthresh-5.pdb
11. 1I9O_congener-log.txt
12. BindingDB_12014.mol2
13. 1I9O-voxthresh-0.pdb
14. 1I9O-voxthresh-3.pdb
15. BindingDB_12018.docklog.mol2
16. 1I9O_sdf.mol2
17. BindingDB_12013.docklog.results_tab.log
18. BindingDB_12016.docklog.mol2
19. BindingDB_12017.docklog.mol2
20. 1I9O-results_BindingDB_12013.mol2
21. BindingDB_12017.docklog
22. 1I9O-results_BindingDB_12018.mol2
23. BindingDB_12018.mol2
24. 1I9O-results_BindingDB_12021.mol2
25. BindingDB_12014.docklog.mol2
26. BindingDB_12019.docklog
27. log-results.mol2
28. BindingDB_12019.docklog.results_tab.log
29. BindingDB_12016.docklog
30. BindingDB_12023.mol2
31. BindingDB_12021.docklog.results_tab.log
32. BindingDB_12014.docklog
33. 1I9O-results_BindingDB_12020.mol2
34. BindingDB_12019.docklog.mol2
35. BindingDB_12020.docklog.results_tab.log
36. 1I9O.Targets
37. 1I9O_ligand1.mol2
38. BindingDB_12023.frags.mol2
39. log-results_tab.log
40. BindingDB_12021.docklog.mol2
41. BindingDB_12020.frags.mol2
42. BindingDB_12018.docklog.results_tab.log
43. 1I9O-results_BindingDB_12022.mol2
44. protein_sampling.mol2
45. BindingDB_12013.docklog.mol2
46. 1I9O-results_tab.log
47. 1I9O_water.mol2
48. BindingDB_12018.docklog
49. 1I9O-voxthresh-10.pdb
50. log
51. ligand_sampling.mol2
52. BindingDB_12019.frags.mol2
53. BindingDB_12022.docklog.mol2
54. BindingDB_12015.mol2
55. 1I9O-voxthresh-7.pdb
56. BindingDB_12021.docklog
57. BindingDB_12017.docklog.results_tab.log
58. BindingDB_12019.mol2
59. BindingDB_12021.mol2
60. 1I9O_ligand0.mol2
61. BindingDB_12022.docklog.results_tab.log
62. BindingDB_12016.mol2
63. 1I9O-voxthresh-2.pdb
64. BindingDB_12014.frags.mol2
65. scale
66. BindingDB_12013.docklog
67. BindingDB_12016.docklog.results_tab.log
68. frag2.mol2
69. BindingDB_12020.docklog.mol2
70. 1I9O.opt-protein-trim.mol2
71. BindingDB_12021.frags.mol2
72. prot.mol2
73. BindingDB_12014.docklog.results_tab.log
74. BindingDB_12013.frags.mol2
75. 1I9O-voxthresh-8.pdb
76. BindingDB_12023.docklog
77. 1I9O-voxthresh-6.pdb
78. BindingDB_12017.frags.mol2
79. BindingDB_12022.mol2
80. BindingDB_12013.mol2
81. bdb_1I9O_IOC_3D.sdf
82. 1I9O_congener.mol2
83. IOC.sdf
84. 1I9O-voxthresh-1.pdb
85. BindingDB_12023.docklog.mol2
86. BindingDB_12022.frags.mol2
87. BindingDB_12017.mol2
88. BindingDB_12016.frags.mol2
89. 1I9O-voxthresh-9.pdb
90. 1I9O.mol2
91. 1I9O-marked-protein.pdb
92. BindingDB_12022.docklog
93. BindingDB_12015.docklog.mol2
94. BindingDB_12023.docklog.results_tab.log
95. 1I9O_sdf-log.txt
96. 1I9O.csv
97. 1I9O-results_BindingDB_12019.mol2
98. 1I9O-voxthresh-4.pdb
99. BindingDB_12020.docklog
100. frag1.mol2
101. 1I9O-results_BindingDB_12015.mol2
102. BindingDB_12015.docklog.results_tab.log
103. 1I9O-marked-vox.pdb