Full input and output files for computationally docked structures of congeneric ligands similar to BDBM8061=CK7 in crystal structure 1PXO

1. 1PXO-marked-vox.pdb
2. BindingDB_50229973.docklog.results_tab.log
3. BindingDB_50319616.docklog.results_tab.log
4. BindingDB_8059.docklog.results_tab.log
5. prot-log.txt
6. 1PXO_congener.mol2
7. BindingDB_50319616.docklog
8. BindingDB_8051.frags.mol2
9. BindingDB_8057.mol2
10. BindingDB_8052.frags.mol2
11. 1PXO.Targets
12. 1PXO_ligand0.mol2
13. 1PXO-voxthresh-0.pdb
14. BindingDB_8059.mol2
15. BindingDB_8054.docklog.mol2
16. BindingDB_50277583.docklog
17. 1PXO-voxthresh-4.pdb
18. BindingDB_8061.docklog.mol2
19. BindingDB_8057.frags.mol2
20. 1PXO-voxthresh-5.pdb
21. BindingDB_8052.mol2
22. BindingDB_8055.frags.mol2
23. BindingDB_8069.docklog.results_tab.log
24. BindingDB_8059.docklog.mol2
25. BindingDB_8056.docklog.results_tab.log
26. BindingDB_8058.docklog.results_tab.log
27. 1PXO-voxthresh-2.pdb
28. BindingDB_91754.docklog.mol2
29. BindingDB_50277583.mol2
30. 1PXO-voxthresh-8.pdb
31. BindingDB_8058.docklog.mol2
32. BindingDB_8056.docklog.mol2
33. bdb_1PXO_CK7_sim.txt
34. log-results.mol2
35. BindingDB_50277583.frags.mol2
36. BindingDB_50229973.docklog.mol2
37. BindingDB_91754.mol2
38. bdb_1PXO_CK7_3D.sdf
39. BindingDB_8069.mol2
40. BindingDB_8067.mol2
41. 1PXO.mol2
42. BindingDB_8055.docklog.results_tab.log
43. 1PXO_sdf.mol2
44. BindingDB_8058.mol2
45. BindingDB_8061.docklog
46. BindingDB_8051.mol2
47. BindingDB_8061.docklog.results_tab.log
48. log-results_tab.log
49. 1PXO-protomol.mol2
50. BindingDB_8060.docklog.results_tab.log
51. BindingDB_8069.frags.mol2
52. BindingDB_8054.docklog.results_tab.log
53. BindingDB_50319616.docklog.mol2
54. BindingDB_8056.frags.mol2
55. BindingDB_8052.docklog.mol2
56. BindingDB_50229973.frags.mol2
57. BindingDB_8057.docklog
58. BindingDB_8067.docklog
59. BindingDB_8051.docklog.results_tab.log
60. 1PXO-voxthresh-10.pdb
61. BindingDB_8058.frags.mol2
62. CK7.sdf
63. BindingDB_8067.docklog.mol2
64. BindingDB_50277583.docklog.results_tab.log
65. BindingDB_8061.frags.mol2
66. 1PXO.opt-protein-trim.mol2
67. log
68. BindingDB_8051.docklog.mol2
69. BindingDB_8057.docklog.mol2
70. 1PXO-voxthresh-1.pdb
71. BindingDB_8067.docklog.results_tab.log
72. BindingDB_8054.frags.mol2
73. BindingDB_8052.docklog.results_tab.log
74. BindingDB_8059.frags.mol2
75. BindingDB_8058.docklog
76. BindingDB_8051.docklog
77. BindingDB_8061.mol2
78. 1PXO-voxthresh-6.pdb
79. 1PXO.csv
80. 1PXO-voxthresh-3.pdb
81. scale
82. frag2.mol2
83. BindingDB_91754.frags.mol2
84. BindingDB_8054.mol2
85. BindingDB_8060.docklog.mol2
86. prot.mol2
87. 1PXO.pdb
88. 1PXO-results_BindingDB_8061.mol2
89. BindingDB_50319616.frags.mol2
90. BindingDB_8057.docklog.results_tab.log
91. 1PXO-results_tab.log
92. BindingDB_8056.mol2
93. BindingDB_8055.docklog
94. BindingDB_8056.docklog
95. 1PXO_congener-log.txt
96. 1PXO-results.mol2
97. BindingDB_50229973.mol2
98. BindingDB_8054.docklog
99. BindingDB_8052.docklog
100. BindingDB_8069.docklog.mol2
101. BindingDB_8060.mol2
102. 1PXO-voxthresh-7.pdb
103. BindingDB_8060.frags.mol2
104. BindingDB_8055.mol2
105. 1PXO-voxthresh-9.pdb
106. 1PXO_sdf-log.txt
107. BindingDB_8067.frags.mol2
108. BindingDB_8055.docklog.mol2
109. BindingDB_8059.docklog
110. 1PXO_water.mol2
111. 1PXO-marked-protein.pdb
112. BindingDB_91754.docklog.results_tab.log
113. BindingDB_8069.docklog
114. BindingDB_50277583.docklog.mol2
115. frag1.mol2
116. BindingDB_50229973.docklog
117. BindingDB_50319616.mol2
118. BindingDB_8060.docklog
119. BindingDB_91754.docklog