Full input and output files for computationally docked structures of congeneric ligands similar to BDBM14796=5DE in crystal structure 1Y2E

1. BindingDB_14795.docklog
2. prot-log.txt
3. BindingDB_14797.frags.mol2
4. BindingDB_14786.docklog
5. BindingDB_14789.docklog.results_tab.log
6. BindingDB_14796.frags.mol2
7. BindingDB_14791.docklog.results_tab.log
8. 1Y2E-voxthresh-9.pdb
9. BindingDB_14795.docklog.results_tab.log
10. 1Y2E_ligand7.mol2
11. BindingDB_14797.docklog.results_tab.log
12. BindingDB_14793.docklog.results_tab.log
13. BindingDB_14786.frags.mol2
14. 1Y2E-results_BindingDB_14792.mol2
15. BindingDB_14792.docklog.mol2
16. 1Y2E_sdf.mol2
17. BindingDB_14789.docklog.mol2
18. BindingDB_14787.docklog.results_tab.log
19. BindingDB_14789.frags.mol2
20. 5DE.sdf
21. 1Y2E-results_tab.log
22. BindingDB_14791.docklog.mol2
23. BindingDB_14793.mol2
24. BindingDB_14797.docklog
25. BindingDB_14795.frags.mol2
26. BindingDB_14798.mol2
27. 1Y2E_congener.mol2
28. 1Y2E-voxthresh-7.pdb
29. BindingDB_14792.docklog.results_tab.log
30. BindingDB_14793.docklog
31. BindingDB_14790.docklog
32. 1Y2E-results_BindingDB_14785.mol2
33. BindingDB_14796.docklog.mol2
34. BindingDB_14795.mol2
35. BindingDB_14786.mol2
36. 1Y2E-results_BindingDB_14793.mol2
37. log-results.mol2
38. BindingDB_14791.frags.mol2
39. BindingDB_14793.frags.mol2
40. 1Y2E-results_BindingDB_14797.mol2
41. BindingDB_14798.docklog.results_tab.log
42. BindingDB_14785.docklog.results_tab.log
43. 1Y2E.Targets
44. 1Y2E-voxthresh-2.pdb
45. BindingDB_14785.docklog.mol2
46. BindingDB_14793.docklog.mol2
47. BindingDB_14792.frags.mol2
48. BindingDB_14792.docklog
49. BindingDB_14787.docklog.mol2
50. 1Y2E-voxthresh-5.pdb
51. BindingDB_14790.docklog.results_tab.log
52. bdb_1Y2E_5DE_sim.txt
53. BindingDB_14794.frags.mol2
54. log-results_tab.log
55. 1Y2E-results_BindingDB_14796.mol2
56. 1Y2E-results_BindingDB_14795.mol2
57. 1Y2E_ligand3.mol2
58. 1Y2E_ligand8.mol2
59. 1Y2E-results_BindingDB_14794.mol2
60. protein_sampling.mol2
61. 1Y2E_ligand4.mol2
62. 1Y2E_ligand1.mol2
63. 1Y2E-voxthresh-8.pdb
64. 1Y2E-voxthresh-10.pdb
65. BindingDB_14789.mol2
66. BindingDB_14796.docklog.results_tab.log
67. 1Y2E-voxthresh-6.pdb
68. 1Y2E_water.mol2
69. 1Y2E-results_BindingDB_14787.mol2
70. BindingDB_14787.docklog
71. BindingDB_14785.mol2
72. log
73. BindingDB_14797.docklog.mol2
74. BindingDB_14791.mol2
75. BindingDB_14789.docklog
76. BindingDB_14786.docklog.results_tab.log
77. BindingDB_14794.docklog.results_tab.log
78. BindingDB_14794.mol2
79. BindingDB_14798.docklog
80. BindingDB_14787.mol2
81. BindingDB_14786.docklog.mol2
82. BindingDB_14798.docklog.mol2
83. BindingDB_14797.mol2
84. 1Y2E_ligand6.mol2
85. 1Y2E.mol2
86. scale
87. 1Y2E-marked-vox.pdb
88. frag2.mol2
89. 1Y2E-results.mol2
90. prot.mol2
91. 1Y2E-voxthresh-4.pdb
92. 1Y2E.opt-protein-trim.mol2
93. BindingDB_14796.docklog
94. BindingDB_14790.frags.mol2
95. BindingDB_14790.docklog.mol2
96. BindingDB_14794.docklog.mol2
97. BindingDB_14798.frags.mol2
98. bdb_1Y2E_5DE_3D.sdf
99. BindingDB_14795.docklog.mol2
100. 1Y2E_sdf-log.txt
101. 1Y2E-voxthresh-1.pdb
102. BindingDB_14787.frags.mol2
103. 1Y2E_congener-log.txt
104. BindingDB_14785.frags.mol2
105. 1Y2E_ligand2.mol2
106. BindingDB_14791.docklog
107. 1Y2E-marked-protein.pdb
108. BindingDB_14794.docklog
109. 1Y2E-results_BindingDB_14790.mol2
110. 1Y2E-results_BindingDB_14791.mol2
111. 1Y2E-voxthresh-3.pdb
112. 1Y2E-results_BindingDB_14789.mol2
113. BindingDB_14792.mol2
114. 1Y2E.csv
115. 1Y2E_ligand0.mol2
116. 1Y2E.pdb
117. BindingDB_14790.mol2
118. 1Y2E-results_BindingDB_14786.mol2
119. 1Y2E-protomol.mol2
120. 1Y2E-voxthresh-0.pdb
121. frag1.mol2
122. BindingDB_14796.mol2
123. 1Y2E_ligand5.mol2
124. BindingDB_14785.docklog