Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50281998=SKM in crystal structure 2AA9

1. BindingDB_50281989.docklog.results_tab.log
2. BindingDB_50280242.docklog
3. 2AA9-voxthresh-7.pdb
4. BindingDB_50281996.docklog.mol2
5. BindingDB_50281989.frags.mol2
6. BindingDB_50281988.docklog.results_tab.log
7. BindingDB_50281993.docklog
8. 2AA9_congener.mol2
9. 2AA9-results_BindingDB_50281995.mol2
10. prot-log.txt
11. BindingDB_50283578.frags.mol2
12. BindingDB_50281345.frags.mol2
13. BindingDB_50281995.docklog.results_tab.log
14. BindingDB_50281991.docklog.results_tab.log
15. 2AA9-marked-vox.pdb
16. 2AA9-voxthresh-8.pdb
17. BindingDB_50281993.mol2
18. BindingDB_50281987.docklog.results_tab.log
19. BindingDB_50281994.docklog
20. 2AA9.Targets
21. BindingDB_50281987.docklog.mol2
22. 2AA9-results_BindingDB_50281346.mol2
23. BindingDB_50281988.docklog.mol2
24. BindingDB_50281989.mol2
25. BindingDB_50281342.mol2
26. 2AA9-results_BindingDB_50281345.mol2
27. 2AA9_water.mol2
28. 2AA9-voxthresh-10.pdb
29. BindingDB_50281342.docklog.mol2
30. BindingDB_50281998.mol2
31. BindingDB_50280242.mol2
32. BindingDB_50281995.frags.mol2
33. 2AA9-results_BindingDB_50281991.mol2
34. 2AA9-results_BindingDB_50281989.mol2
35. log-results.mol2
36. BindingDB_50281998.frags.mol2
37. 2AA9.opt-protein-trim.mol2
38. 2AA9-voxthresh-1.pdb
39. BindingDB_50281995.mol2
40. BindingDB_50281343.docklog.results_tab.log
41. BindingDB_50283578.mol2
42. BindingDB_50281345.mol2
43. 2AA9_ligand0.mol2
44. 2AA9-results_BindingDB_50281994.mol2
45. BindingDB_50281998.docklog.mol2
46. BindingDB_50281342.docklog.results_tab.log
47. BindingDB_50281991.docklog
48. 2AA9-results_tab.log
49. 2AA9-voxthresh-5.pdb
50. log-results_tab.log
51. BindingDB_50281994.docklog.mol2
52. 2AA9_sdf-log.txt
53. 2AA9_congener-log.txt
54. bdb_2AA9_SKM_3D.sdf
55. BindingDB_50281987.mol2
56. 2AA9-voxthresh-3.pdb
57. protein_sampling.mol2
58. 2AA9-results.mol2
59. 2AA9-marked-protein.pdb
60. BindingDB_50281996.docklog.results_tab.log
61. BindingDB_50281991.frags.mol2
62. BindingDB_50281346.docklog
63. log
64. bdb_2AA9_SKM_sim.txt
65. 2AA9-results_BindingDB_50281988.mol2
66. ligand_sampling.mol2
67. 2AA9_sdf.mol2
68. BindingDB_50281989.docklog.mol2
69. 2AA9-voxthresh-0.pdb
70. BindingDB_50281996.frags.mol2
71. BindingDB_50281343.frags.mol2
72. BindingDB_50281346.docklog.mol2
73. BindingDB_50281993.docklog.results_tab.log
74. BindingDB_50281345.docklog.mol2
75. BindingDB_50281343.docklog
76. scale
77. 2AA9-results_BindingDB_50281342.mol2
78. frag2.mol2
79. BindingDB_50281989.docklog
80. prot.mol2
81. BindingDB_50281987.docklog
82. BindingDB_50281993.docklog.mol2
83. 2AA9-results_BindingDB_50281993.mol2
84. 2AA9-results_BindingDB_50280242.mol2
85. BindingDB_50281988.docklog
86. BindingDB_50280242.docklog.results_tab.log
87. BindingDB_50281996.mol2
88. BindingDB_50281987.frags.mol2
89. BindingDB_50281346.mol2
90. 2AA9-results_BindingDB_50281343.mol2
91. BindingDB_50281342.frags.mol2
92. BindingDB_50280242.frags.mol2
93. BindingDB_50281988.frags.mol2
94. SKM.sdf
95. BindingDB_50281346.docklog.results_tab.log
96. BindingDB_50281342.docklog
97. 2AA9.mol2
98. BindingDB_50281994.frags.mol2
99. BindingDB_50281345.docklog
100. BindingDB_50280242.docklog.mol2
101. BindingDB_50283578.docklog.mol2
102. BindingDB_50281991.mol2
103. 2AA9-results_BindingDB_50281987.mol2
104. BindingDB_50281993.frags.mol2
105. 2AA9-results_BindingDB_50281998.mol2
106. 2AA9-voxthresh-4.pdb
107. BindingDB_50281988.mol2
108. 2AA9-protomol.mol2
109. BindingDB_50281343.docklog.mol2
110. BindingDB_50283578.docklog.results_tab.log
111. 2AA9-voxthresh-9.pdb
112. BindingDB_50281995.docklog.mol2
113. BindingDB_50283578.docklog
114. BindingDB_50281346.frags.mol2
115. BindingDB_50281998.docklog.results_tab.log
116. BindingDB_50281998.docklog
117. 2AA9-voxthresh-6.pdb
118. BindingDB_50281345.docklog.results_tab.log
119. BindingDB_50281343.mol2
120. BindingDB_50281994.mol2
121. BindingDB_50281994.docklog.results_tab.log
122. frag1.mol2
123. BindingDB_50281995.docklog
124. 2AA9.pdb
125. BindingDB_50281996.docklog
126. 2AA9.csv
127. 2AA9-voxthresh-2.pdb
128. BindingDB_50281991.docklog.mol2