Full input and output files for computationally docked structures of congeneric ligands similar to BDBM31148=G3E in crystal structure 3G3E

1. 3G3E-voxthresh-3.pdb
2. 3G3E-marked-protein.pdb
3. 3G3E_sdf-log.txt
4. 3G3E-marked-vox.pdb
5. 3G3E_sdf.mol2
6. 3G3E-protomol.mol2
7. 3G3E_water.mol2
8. 3G3E-results.mol2
9. BindingDB_31148.docklog
10. BindingDB_31148.docklog.mol2
11. BindingDB_31148.frags.mol2
12. BindingDB_31149.docklog.mol2
13. BindingDB_31148.mol2
14. BindingDB_31149.docklog
15. BindingDB_31149.frags.mol2
16. BindingDB_31150.docklog.mol2
17. BindingDB_31149.mol2
18. BindingDB_31150.docklog
19. 3G3E-voxthresh-4.pdb
20. 3G3E-voxthresh-5.pdb
21. 3G3E-voxthresh-6.pdb
22. 3G3E-voxthresh-7.pdb
23. 3G3E-voxthresh-8.pdb
24. 3G3E-voxthresh-9.pdb
25. 3G3E.Targets
26. G3E.sdf
27. 3G3E.csv
28. frag1.mol2
29. 3G3E.mol2
30. frag2.mol2
31. 3G3E.opt-protein-trim.mol2
32. 3G3E.pdb
33. prot.mol2
34. 3G3E_congener-log.txt
35. 3G3E_congener.mol2
36. 3G3E_ligand0.mol2
37. 3G3E_ligand1.mol2
38. 3G3E_ligand2.mol2
39. BindingDB_31150.frags.mol2
40. BindingDB_31151.docklog.mol2
41. BindingDB_31150.mol2
42. BindingDB_31151.docklog
43. BindingDB_31151.frags.mol2
44. BindingDB_31153.docklog
45. 3G3E-results_BindingDB_31157.mol2
46. 3G3E-results_BindingDB_31148.mol2
47. 3G3E-results_BindingDB_31156.mol2
48. 3G3E-results_BindingDB_31149.mol2
49. 3G3E-results_BindingDB_31158.mol2
50. 3G3E-results_BindingDB_31150.mol2
51. 3G3E-results_BindingDB_31159.mol2
52. 3G3E-results_BindingDB_31151.mol2
53. 3G3E-voxthresh-0.pdb
54. log
55. 3G3E-results_BindingDB_31153.mol2
56. 3G3E-results_tab.log
57. prot-log.txt
58. 3G3E-results_BindingDB_31154.mol2
59. 3G3E-voxthresh-1.pdb
60. scale
61. 3G3E-results_BindingDB_31155.mol2
62. 3G3E-results_BindingDB_31160.mol2
63. BindingDB_31148.docklog.results_tab.log
64. 3G3E-results_BindingDB_31165.mol2
65. 3G3E-voxthresh-10.pdb
66. 3G3E-results_BindingDB_31169.mol2
67. 3G3E-voxthresh-2.pdb
68. 3G3E-results_BindingDB_31170.mol2
69. 3G3E_ligand3.mol2
70. BindingDB_31165.docklog
71. BindingDB_31149.docklog.results_tab.log
72. BindingDB_31165.docklog.mol2
73. BindingDB_31150.docklog.results_tab.log
74. BindingDB_31165.docklog.results_tab.log
75. BindingDB_31151.docklog.results_tab.log
76. BindingDB_31151.mol2
77. BindingDB_31170.docklog.mol2
78. BindingDB_31153.docklog.mol2
79. BindingDB_31165.frags.mol2
80. BindingDB_31153.docklog.results_tab.log
81. BindingDB_31170.frags.mol2
82. BindingDB_31153.frags.mol2
83. BindingDB_31153.mol2
84. BindingDB_31170.mol2
85. BindingDB_31154.docklog
86. BindingDB_31171.docklog
87. BindingDB_31154.docklog.mol2
88. BindingDB_31165.mol2
89. BindingDB_31154.docklog.results_tab.log
90. BindingDB_31171.docklog.mol2
91. BindingDB_31154.frags.mol2
92. BindingDB_31154.mol2
93. BindingDB_31171.frags.mol2
94. BindingDB_31155.docklog
95. BindingDB_31171.mol2
96. BindingDB_31155.docklog.mol2
97. BindingDB_31169.docklog
98. BindingDB_31155.docklog.results_tab.log
99. bdb_3G3E_G3E_3D.sdf
100. BindingDB_31155.frags.mol2
101. BindingDB_31155.mol2
102. bdb_3G3E_G3E_sim.txt
103. BindingDB_31156.docklog
104. ligand_sampling.mol2
105. BindingDB_31156.docklog.mol2
106. BindingDB_31169.docklog.mol2
107. BindingDB_31156.docklog.results_tab.log
108. log-results.mol2
109. BindingDB_31156.frags.mol2
110. BindingDB_31156.mol2
111. log-results_tab.log
112. BindingDB_31157.docklog
113. protein_sampling.mol2
114. BindingDB_31157.docklog.mol2
115. BindingDB_31169.docklog.results_tab.log
116. BindingDB_31157.docklog.results_tab.log
117. BindingDB_31157.frags.mol2
118. BindingDB_31157.mol2
119. BindingDB_31158.docklog
120. BindingDB_31158.docklog.mol2
121. BindingDB_31169.frags.mol2
122. BindingDB_31158.docklog.results_tab.log
123. BindingDB_31158.frags.mol2
124. BindingDB_31158.mol2
125. BindingDB_31159.docklog
126. BindingDB_31159.docklog.mol2
127. BindingDB_31169.mol2
128. BindingDB_31159.docklog.results_tab.log
129. BindingDB_31159.frags.mol2
130. BindingDB_31159.mol2
131. BindingDB_31160.docklog
132. BindingDB_31160.docklog.mol2
133. BindingDB_31170.docklog
134. BindingDB_31160.docklog.results_tab.log
135. BindingDB_31160.frags.mol2
136. BindingDB_31160.mol2
137. BindingDB_31170.docklog.results_tab.log
138. BindingDB_31171.docklog.results_tab.log