Full input and output files for computationally docked structures of congeneric ligands similar to BDBM23772=ZZD in crystal structure 3KEN

1. BindingDB_23829.mol2
2. BindingDB_50198302.frags.mol2
3. BindingDB_23812.docklog.results_tab.log
4. BindingDB_50339672.docklog.results_tab.log
5. 3KEN-results_BindingDB_23773.mol2
6. BindingDB_50339672.docklog
7. BindingDB_50339675.docklog
8. prot-log.txt
9. 3KEN-marked-protein.pdb
10. BindingDB_23829.docklog
11. BindingDB_23773.docklog.mol2
12. BindingDB_50339676.docklog.results_tab.log
13. 3KEN_sdf.mol2
14. BindingDB_23828.frags.mol2
15. 3KEN-marked-vox.pdb
16. 3KEN_ligand2.mol2
17. BindingDB_50339676.frags.mol2
18. 3KEN.pdb
19. BindingDB_50339676.docklog
20. 3KEN.Targets
21. BindingDB_23775.frags.mol2
22. BindingDB_23799.frags.mol2
23. 3KEN-voxthresh-7.pdb
24. BindingDB_23822.frags.mol2
25. 3KEN-results_BindingDB_50339675.mol2
26. 3KEN-voxthresh-10.pdb
27. BindingDB_50198302.docklog
28. BindingDB_23824.docklog.results_tab.log
29. BindingDB_23773.frags.mol2
30. 3KEN-voxthresh-9.pdb
31. 3KEN-protomol.mol2
32. bdb_3KEN_ZZD_3D.sdf
33. 3KEN-voxthresh-0.pdb
34. 3KEN-results_BindingDB_23775.mol2
35. 3KEN-voxthresh-6.pdb
36. BindingDB_23812.docklog
37. 3KEN-results_BindingDB_23812.mol2
38. log-results.mol2
39. BindingDB_23812.mol2
40. 3KEN-results_tab.log
41. BindingDB_50339676.docklog.mol2
42. BindingDB_23772.docklog.mol2
43. BindingDB_23772.frags.mol2
44. BindingDB_23799.mol2
45. 3KEN-results_BindingDB_23799.mol2
46. ZZD.sdf
47. BindingDB_23828.mol2
48. BindingDB_23830.mol2
49. 3KEN-voxthresh-8.pdb
50. BindingDB_23822.mol2
51. BindingDB_23774.frags.mol2
52. BindingDB_50339674.frags.mol2
53. 3KEN-results_BindingDB_50339672.mol2
54. BindingDB_23824.docklog.mol2
55. BindingDB_23773.docklog.results_tab.log
56. BindingDB_23812.frags.mol2
57. BindingDB_23830.docklog.results_tab.log
58. 3KEN-results_BindingDB_23822.mol2
59. BindingDB_50198302.docklog.results_tab.log
60. log-results_tab.log
61. 3KEN.csv
62. 3KEN-results_BindingDB_23830.mol2
63. BindingDB_50339675.mol2
64. BindingDB_50339675.frags.mol2
65. BindingDB_23830.frags.mol2
66. BindingDB_23822.docklog
67. BindingDB_23812.docklog.mol2
68. BindingDB_23824.docklog
69. protein_sampling.mol2
70. 3KEN-results_BindingDB_23829.mol2
71. BindingDB_50339675.docklog.mol2
72. BindingDB_23822.docklog.mol2
73. BindingDB_50339672.frags.mol2
74. BindingDB_23830.docklog.mol2
75. BindingDB_23824.mol2
76. 3KEN.mol2
77. BindingDB_23773.docklog
78. 3KEN-voxthresh-2.pdb
79. 3KEN_congener-log.txt
80. 3KEN-results_BindingDB_23828.mol2
81. BindingDB_23775.docklog.results_tab.log
82. log
83. BindingDB_23774.docklog
84. BindingDB_50339674.mol2
85. BindingDB_23822.docklog.results_tab.log
86. BindingDB_50339674.docklog.results_tab.log
87. BindingDB_23829.frags.mol2
88. 3KEN-results_BindingDB_23824.mol2
89. BindingDB_23830.docklog
90. BindingDB_23799.docklog.results_tab.log
91. BindingDB_50339674.docklog
92. 3KEN-results_BindingDB_50198302.mol2
93. BindingDB_50339672.mol2
94. BindingDB_23772.docklog
95. 3KEN_ligand1.mol2
96. BindingDB_23799.docklog
97. BindingDB_23828.docklog
98. 3KEN_ligand0.mol2
99. BindingDB_23829.docklog.mol2
100. 3KEN-voxthresh-3.pdb
101. 3KEN_congener.mol2
102. 3KEN_sdf-log.txt
103. BindingDB_50339676.mol2
104. scale
105. BindingDB_23775.mol2
106. BindingDB_50339672.docklog.mol2
107. frag2.mol2
108. bdb_3KEN_ZZD_sim.txt
109. prot.mol2
110. BindingDB_23773.mol2
111. BindingDB_50198302.mol2
112. 3KEN-voxthresh-1.pdb
113. 3KEN_water.mol2
114. BindingDB_23774.docklog.results_tab.log
115. 3KEN-results_BindingDB_23772.mol2
116. BindingDB_23772.docklog.results_tab.log
117. BindingDB_23774.docklog.mol2
118. 3KEN-results.mol2
119. BindingDB_23775.docklog
120. 3KEN-voxthresh-5.pdb
121. BindingDB_23828.docklog.mol2
122. 3KEN-results_BindingDB_50339674.mol2
123. 3KEN-results_BindingDB_23774.mol2
124. BindingDB_23772.mol2
125. BindingDB_23828.docklog.results_tab.log
126. BindingDB_23799.docklog.mol2
127. 3KEN.opt-protein-trim.mol2
128. BindingDB_50339674.docklog.mol2
129. BindingDB_23829.docklog.results_tab.log
130. BindingDB_23824.frags.mol2
131. BindingDB_50198302.docklog.mol2
132. 3KEN-voxthresh-4.pdb
133. frag1.mol2
134. BindingDB_23774.mol2
135. BindingDB_23775.docklog.mol2
136. BindingDB_50339675.docklog.results_tab.log