Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50305441=22X in crystal structure 3KM4

1. BindingDB_50305449.frags.mol2
2. BindingDB_29940.frags.mol2
3. BindingDB_50305450.docklog.mol2
4. 3KM4-voxthresh-6.pdb
5. prot-log.txt
6. BindingDB_50305446.frags.mol2
7. BindingDB_50305449.docklog
8. 3KM4.Targets
9. BindingDB_50305442.docklog.results_tab.log
10. BindingDB_50305446.mol2
11. 3KM4-protomol.mol2
12. 3KM4_sdf-log.txt
13. BindingDB_50305443.frags.mol2
14. BindingDB_50305448.docklog
15. 3KM4-voxthresh-2.pdb
16. BindingDB_29949.docklog.mol2
17. 3KM4-voxthresh-4.pdb
18. BindingDB_29955.docklog.mol2
19. BindingDB_29955.docklog
20. 3KM4_sdf.mol2
21. 3KM4-results_BindingDB_50305441.mol2
22. BindingDB_50305447.docklog.results_tab.log
23. BindingDB_29940.docklog.results_tab.log
24. BindingDB_29940.docklog.mol2
25. 3KM4-results_BindingDB_50305448.mol2
26. BindingDB_29949.mol2
27. 3KM4_ligand1.mol2
28. BindingDB_29954.docklog.mol2
29. 3KM4-results_BindingDB_50305446.mol2
30. BindingDB_50305447.docklog.mol2
31. 3KM4_congener.mol2
32. BindingDB_50305442.docklog.mol2
33. log-results.mol2
34. BindingDB_50305441.mol2
35. BindingDB_50305444.docklog.mol2
36. BindingDB_29954.frags.mol2
37. BindingDB_50305449.mol2
38. BindingDB_50305441.docklog.results_tab.log
39. BindingDB_50305450.frags.mol2
40. BindingDB_29959.docklog.mol2
41. 3KM4-results_BindingDB_29954.mol2
42. 3KM4_ligand0.mol2
43. BindingDB_29949.docklog
44. 3KM4-voxthresh-10.pdb
45. 3KM4-voxthresh-0.pdb
46. log-results_tab.log
47. 3KM4.mol2
48. BindingDB_50305442.mol2
49. BindingDB_29955.mol2
50. BindingDB_50305443.docklog.results_tab.log
51. 3KM4.pdb
52. BindingDB_50305441.frags.mol2
53. BindingDB_50305446.docklog.mol2
54. BindingDB_50305441.docklog
55. protein_sampling.mol2
56. 3KM4-voxthresh-9.pdb
57. 3KM4-results_BindingDB_50305442.mol2
58. BindingDB_29940.docklog
59. 3KM4-results_tab.log
60. 3KM4-voxthresh-7.pdb
61. BindingDB_50305443.docklog.mol2
62. BindingDB_50305451.docklog.results_tab.log
63. 3KM4-voxthresh-5.pdb
64. BindingDB_50305451.frags.mol2
65. 3KM4-results.mol2
66. log
67. BindingDB_50305442.frags.mol2
68. BindingDB_50305448.mol2
69. BindingDB_50305441.docklog.mol2
70. ligand_sampling.mol2
71. BindingDB_50305447.docklog
72. BindingDB_50305446.docklog.results_tab.log
73. 3KM4-results_BindingDB_29959.mol2
74. 3KM4-marked-vox.pdb
75. BindingDB_50305451.mol2
76. 22X.sdf
77. BindingDB_50305448.frags.mol2
78. 3KM4_congener-log.txt
79. 3KM4.opt-protein-trim.mol2
80. 3KM4-marked-protein.pdb
81. 3KM4_ligand2.mol2
82. BindingDB_29954.mol2
83. BindingDB_29955.frags.mol2
84. 3KM4-results_BindingDB_29955.mol2
85. BindingDB_50305450.docklog
86. scale
87. BindingDB_29949.frags.mol2
88. BindingDB_29955.docklog.results_tab.log
89. BindingDB_50305446.docklog
90. frag2.mol2
91. BindingDB_50305444.docklog
92. 3KM4_water.mol2
93. BindingDB_50305442.docklog
94. 3KM4-voxthresh-1.pdb
95. 3KM4-results_BindingDB_50305447.mol2
96. prot.mol2
97. BindingDB_29949.docklog.results_tab.log
98. BindingDB_50305449.docklog.mol2
99. BindingDB_50305443.docklog
100. 3KM4-results_BindingDB_29940.mol2
101. BindingDB_29959.docklog
102. BindingDB_50305449.docklog.results_tab.log
103. BindingDB_50305448.docklog.mol2
104. BindingDB_50305444.docklog.results_tab.log
105. 3KM4-voxthresh-3.pdb
106. 3KM4-results_BindingDB_50305449.mol2
107. 3KM4_ligand4.mol2
108. BindingDB_29940.mol2
109. BindingDB_29959.frags.mol2
110. BindingDB_29959.docklog.results_tab.log
111. 3KM4-results_BindingDB_50305443.mol2
112. BindingDB_50305450.mol2
113. BindingDB_29959.mol2
114. 3KM4-results_BindingDB_29949.mol2
115. 3KM4-results_BindingDB_50305444.mol2
116. BindingDB_29954.docklog.results_tab.log
117. 3KM4_ligand3.mol2
118. 3KM4-voxthresh-8.pdb
119. bdb_3KM4_22X_sim.txt
120. BindingDB_50305451.docklog.mol2
121. BindingDB_29954.docklog
122. BindingDB_50305444.mol2
123. 3KM4_ligand6.mol2
124. BindingDB_50305443.mol2
125. BindingDB_50305447.mol2
126. BindingDB_50305450.docklog.results_tab.log
127. 3KM4.csv
128. 3KM4_ligand5.mol2
129. 3KM4-results_BindingDB_50305450.mol2
130. BindingDB_50305444.frags.mol2
131. BindingDB_50305451.docklog
132. bdb_3KM4_22X_3D.sdf
133. frag1.mol2
134. BindingDB_50305448.docklog.results_tab.log
135. BindingDB_50305447.frags.mol2