Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50300099=WTC in crystal structure 3JSI

1. 3JSI_congener.mol2
2. 3JSI_sdf-log.txt
3. 3JSI-results_BindingDB_50300105.mol2
4. bdb_3JSI_WTC_sim.txt
5. BindingDB_50300106.docklog.mol2
6. prot-log.txt
7. BindingDB_50300102.docklog.results_tab.log
8. 3JSI-voxthresh-8.pdb
9. BindingDB_50300107.docklog
10. BindingDB_50300109.mol2
11. 3JSI.mol2
12. BindingDB_50300105.docklog
13. BindingDB_50300106.docklog.results_tab.log
14. BindingDB_50300109.docklog.results_tab.log
15. BindingDB_50300100.docklog.results_tab.log
16. BindingDB_50300104.docklog
17. BindingDB_50300104.mol2
18. BindingDB_50300110.docklog
19. 3JSI-voxthresh-0.pdb
20. BindingDB_50300105.docklog.results_tab.log
21. BindingDB_50300108.frags.mol2
22. BindingDB_50300108.docklog.mol2
23. BindingDB_50300108.docklog
24. bdb_3JSI_WTC_3D.sdf
25. BindingDB_50300099.docklog
26. BindingDB_50300106.frags.mol2
27. BindingDB_50300100.docklog.mol2
28. BindingDB_50300103.docklog.mol2
29. 3JSI-protomol.mol2
30. BindingDB_50300103.docklog.results_tab.log
31. BindingDB_50300102.docklog.mol2
32. BindingDB_50300106.mol2
33. BindingDB_50300113.docklog
34. BindingDB_50300103.frags.mol2
35. BindingDB_50300112.docklog
36. 3JSI-voxthresh-7.pdb
37. BindingDB_50300113.docklog.mol2
38. BindingDB_50300101.frags.mol2
39. BindingDB_50300099.frags.mol2
40. BindingDB_50300109.frags.mol2
41. log-results.mol2
42. 3JSI-voxthresh-2.pdb
43. 3JSI-voxthresh-9.pdb
44. BindingDB_50300107.mol2
45. 3JSI-results_BindingDB_50300103.mol2
46. 3JSI-marked-vox.pdb
47. 3JSI-results_BindingDB_50300108.mol2
48. 3JSI-voxthresh-1.pdb
49. BindingDB_50300110.mol2
50. 3JSI-voxthresh-6.pdb
51. BindingDB_50300101.docklog.results_tab.log
52. BindingDB_50300112.docklog.mol2
53. BindingDB_50300103.docklog
54. BindingDB_50300101.docklog.mol2
55. BindingDB_50300112.frags.mol2
56. BindingDB_50300101.mol2
57. log-results_tab.log
58. 3JSI_congener-log.txt
59. BindingDB_50300105.docklog.mol2
60. BindingDB_50300104.docklog.results_tab.log
61. 3JSI.Targets
62. BindingDB_50300104.frags.mol2
63. 3JSI_water.mol2
64. 3JSI-results_BindingDB_50300110.mol2
65. protein_sampling.mol2
66. BindingDB_50300100.frags.mol2
67. BindingDB_50300099.docklog.results_tab.log
68. BindingDB_50300102.mol2
69. log
70. 3JSI-voxthresh-4.pdb
71. BindingDB_50300110.docklog.results_tab.log
72. 3JSI-results_BindingDB_50300111.mol2
73. BindingDB_50300111.mol2
74. ligand_sampling.mol2
75. 3JSI-marked-protein.pdb
76. BindingDB_50300113.docklog.results_tab.log
77. BindingDB_50300102.frags.mol2
78. BindingDB_50300108.mol2
79. 3JSI-results_BindingDB_50300106.mol2
80. BindingDB_50300106.docklog
81. 3JSI-voxthresh-5.pdb
82. 3JSI.pdb
83. scale
84. BindingDB_50300108.docklog.results_tab.log
85. frag2.mol2
86. 3JSI.opt-protein-trim.mol2
87. BindingDB_50300100.mol2
88. 3JSI-results.mol2
89. prot.mol2
90. BindingDB_50300112.docklog.results_tab.log
91. 3JSI.csv
92. BindingDB_50300109.docklog.mol2
93. BindingDB_50300099.docklog.mol2
94. BindingDB_50300111.docklog
95. BindingDB_50300110.frags.mol2
96. 3JSI-results_BindingDB_50300112.mol2
97. 3JSI-voxthresh-3.pdb
98. WTC.sdf
99. BindingDB_50300111.docklog.mol2
100. 3JSI-results_BindingDB_50300101.mol2
101. BindingDB_50300107.frags.mol2
102. BindingDB_50300104.docklog.mol2
103. BindingDB_50300112.mol2
104. 3JSI-voxthresh-10.pdb
105. 3JSI-results_BindingDB_50300100.mol2
106. BindingDB_50300103.mol2
107. 3JSI-results_tab.log
108. 3JSI_ligand0.mol2
109. BindingDB_50300109.docklog
110. BindingDB_50300105.frags.mol2
111. 3JSI-results_BindingDB_50300107.mol2
112. 3JSI-results_BindingDB_50300099.mol2
113. BindingDB_50300100.docklog
114. BindingDB_50300111.docklog.results_tab.log
115. BindingDB_50300110.docklog.mol2
116. BindingDB_50300113.mol2
117. BindingDB_50300107.docklog.mol2
118. BindingDB_50300102.docklog
119. 3JSI-results_BindingDB_50300104.mol2
120. BindingDB_50300111.frags.mol2
121. BindingDB_50300101.docklog
122. BindingDB_50300107.docklog.results_tab.log
123. 3JSI-results_BindingDB_50300102.mol2
124. 3JSI_sdf.mol2
125. 3JSI-results_BindingDB_50300109.mol2
126. frag1.mol2
127. BindingDB_50300113.frags.mol2
128. BindingDB_50300099.mol2
129. BindingDB_50300105.mol2