Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50079596=IN6 in crystal structure 1AYV

1. BindingDB_50079596.frags.mol2
2. BindingDB_50079597.docklog.mol2
3. BindingDB_50179439.mol2
4. BindingDB_50169764.docklog.results_tab.log
5. prot-log.txt
6. 1AYV-voxthresh-8.pdb
7. BindingDB_50079597.docklog.results_tab.log
8. BindingDB_50169768.frags.mol2
9. 1AYV-voxthresh-4.pdb
10. BindingDB_50079597.docklog
11. 1AYV-voxthresh-2.pdb
12. BindingDB_50169768.docklog.results_tab.log
13. BindingDB_50079596.docklog.results_tab.log
14. 1AYV-voxthresh-10.pdb
15. BindingDB_50079597.frags.mol2
16. BindingDB_50118414.docklog.mol2
17. BindingDB_50079596.mol2
18. BindingDB_50169767.docklog.mol2
19. log-results.mol2
20. 1AYV-voxthresh-7.pdb
21. BindingDB_50169771.docklog.mol2
22. 1AYV.csv
23. BindingDB_50079595.mol2
24. 1AYV-results_tab.log
25. BindingDB_50169771.docklog.results_tab.log
26. BindingDB_50079595.docklog.results_tab.log
27. BindingDB_50169762.frags.mol2
28. 1AYV_ligand0.mol2
29. 1AYV_sdf.mol2
30. 1AYV.pdb
31. BindingDB_50169767.mol2
32. BindingDB_50118414.frags.mol2
33. BindingDB_50169768.docklog
34. log-results_tab.log
35. BindingDB_50169767.docklog
36. BindingDB_50118414.docklog
37. BindingDB_50079595.frags.mol2
38. BindingDB_50169762.mol2
39. 1AYV_congener-log.txt
40. BindingDB_50079595.docklog
41. 1AYV-results.mol2
42. 1AYV-voxthresh-3.pdb
43. protein_sampling.mol2
44. BindingDB_50118414.mol2
45. 1AYV-voxthresh-5.pdb
46. 1AYV.Targets
47. BindingDB_50169768.mol2
48. IN6.sdf
49. BindingDB_50169764.frags.mol2
50. log
51. BindingDB_50169762.docklog.mol2
52. ligand_sampling.mol2
53. BindingDB_50169768.docklog.mol2
54. BindingDB_50169764.docklog.mol2
55. 1AYV_water.mol2
56. BindingDB_50179439.docklog.results_tab.log
57. 1AYV-voxthresh-6.pdb
58. scale
59. frag2.mol2
60. BindingDB_50169764.docklog
61. 1AYV-voxthresh-1.pdb
62. prot.mol2
63. BindingDB_50169762.docklog
64. bdb_1AYV_IN6_3D.sdf
65. BindingDB_50079596.docklog.mol2
66. BindingDB_50169771.docklog
67. BindingDB_50079597.mol2
68. BindingDB_50118414.docklog.results_tab.log
69. BindingDB_50179439.docklog.mol2
70. BindingDB_50079595.docklog.mol2
71. 1AYV.mol2
72. 1AYV_sdf-log.txt
73. BindingDB_50169767.docklog.results_tab.log
74. BindingDB_50179439.docklog
75. UnDockable.list
76. BindingDB_50169762.docklog.results_tab.log
77. BindingDB_50179439.frags.mol2
78. BindingDB_50079596.docklog
79. 1AYV-marked-protein.pdb
80. 1AYV-voxthresh-9.pdb
81. 1AYV-protomol.mol2
82. 1AYV.opt-protein-trim.mol2
83. BindingDB_50169771.frags.mol2
84. BindingDB_50169771.mol2
85. BindingDB_50169767.frags.mol2
86. 1AYV_congener.mol2
87. 1AYV-voxthresh-0.pdb
88. bdb_1AYV_IN6_sim.txt
89. 1AYV-marked-vox.pdb
90. 1AYV-results_BindingDB_50079596.mol2
91. frag1.mol2
92. BindingDB_50169764.mol2