Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50190543=DUA in crystal structure 3T60

1. BindingDB_50173539.docklog
2. BindingDB_50173541.frags.mol2
3. BindingDB_50173541.docklog
4. BindingDB_50173577.docklog.results_tab.log
5. prot-log.txt
6. BindingDB_50173561.docklog
7. BindingDB_50173547.frags.mol2
8. 3T60-voxthresh-3.pdb
9. 3T60.Targets
10. 3T60-voxthresh-10.pdb
11. BindingDB_50190548.docklog.results_tab.log
12. BindingDB_50173569.docklog
13. 3T60.mol2
14. BindingDB_50173539.docklog.mol2
15. 3T60-voxthresh-4.pdb
16. BindingDB_50173547.docklog.results_tab.log
17. BindingDB_50190548.docklog
18. BindingDB_50173541.docklog.mol2
19. BindingDB_50173536.mol2
20. 3T60_ligand0.mol2
21. 3T60-voxthresh-1.pdb
22. BindingDB_50173561.docklog.results_tab.log
23. 3T60-results.mol2
24. 3T60-results_BindingDB_50173539.mol2
25. 3T60-results_BindingDB_50173547.mol2
26. BindingDB_50173576.docklog
27. 3T60.csv
28. BindingDB_50173539.docklog.results_tab.log
29. BindingDB_50190543.mol2
30. 3T60-voxthresh-8.pdb
31. 3T60-marked-protein.pdb
32. BindingDB_50173558.mol2
33. BindingDB_50173561.mol2
34. BindingDB_50173561.docklog.mol2
35. 3T60_ligand4.mol2
36. log-results.mol2
37. 3T60_congener-log.txt
38. BindingDB_50173536.docklog.results_tab.log
39. BindingDB_50173577.mol2
40. BindingDB_50190548.docklog.mol2
41. BindingDB_50190543.docklog.results_tab.log
42. BindingDB_50173542.mol2
43. BindingDB_50173563.mol2
44. BindingDB_50173564.frags.mol2
45. BindingDB_50173563.docklog.mol2
46. BindingDB_50173558.docklog
47. BindingDB_50173563.docklog
48. BindingDB_50173558.docklog.results_tab.log
49. 3T60-results_BindingDB_50173572.mol2
50. bdb_3T60_DUA_3D.sdf
51. BindingDB_50173558.frags.mol2
52. 3T60-voxthresh-0.pdb
53. BindingDB_50173561.frags.mol2
54. 3T60-voxthresh-6.pdb
55. BindingDB_50173538.docklog
56. log-results_tab.log
57. 3T60_water.mol2
58. bdb_3T60_DUA_sim.txt
59. 3T60_ligand5.mol2
60. 3T60-results_tab.log
61. 3T60.opt-protein-trim.mol2
62. BindingDB_50173542.docklog.results_tab.log
63. BindingDB_50173577.docklog
64. BindingDB_50173539.frags.mol2
65. BindingDB_50173538.docklog.mol2
66. protein_sampling.mol2
67. 3T60.pdb
68. 3T60-results_BindingDB_50173538.mol2
69. 3T60-voxthresh-2.pdb
70. BindingDB_50173559.docklog.mol2
71. BindingDB_50173576.frags.mol2
72. BindingDB_50173576.docklog.mol2
73. BindingDB_50173547.docklog.mol2
74. 3T60-voxthresh-5.pdb
75. log
76. BindingDB_50173564.docklog
77. ligand_sampling.mol2
78. BindingDB_50173563.docklog.results_tab.log
79. BindingDB_50190543.docklog.mol2
80. BindingDB_50173569.docklog.results_tab.log
81. BindingDB_50173577.docklog.mol2
82. BindingDB_50173569.docklog.mol2
83. BindingDB_50173536.docklog
84. BindingDB_50173538.mol2
85. BindingDB_50173541.mol2
86. 3T60-marked-vox.pdb
87. BindingDB_50173572.frags.mol2
88. BindingDB_50173559.frags.mol2
89. 3T60-protomol.mol2
90. DUA.sdf
91. scale
92. frag2.mol2
93. BindingDB_50173564.docklog.mol2
94. BindingDB_50173542.frags.mol2
95. BindingDB_50190548.mol2
96. prot.mol2
97. 3T60-results_BindingDB_50173563.mol2
98. BindingDB_50173559.mol2
99. BindingDB_50173564.mol2
100. 3T60-voxthresh-9.pdb
101. 3T60_ligand2.mol2
102. BindingDB_50190548.frags.mol2
103. 3T60_congener.mol2
104. 3T60-results_BindingDB_50173564.mol2
105. BindingDB_50173572.mol2
106. BindingDB_50173539.mol2
107. BindingDB_50173536.frags.mol2
108. BindingDB_50173558.docklog.mol2
109. 3T60_ligand1.mol2
110. BindingDB_50173563.frags.mol2
111. 3T60-results_BindingDB_50173577.mol2
112. BindingDB_50173576.docklog.results_tab.log
113. BindingDB_50173572.docklog
114. BindingDB_50173536.docklog.mol2
115. BindingDB_50173559.docklog.results_tab.log
116. BindingDB_50173569.frags.mol2
117. BindingDB_50173576.mol2
118. BindingDB_50173559.docklog
119. BindingDB_50173547.mol2
120. 3T60-voxthresh-7.pdb
121. BindingDB_50190543.frags.mol2
122. 3T60-results_BindingDB_50173569.mol2
123. BindingDB_50173541.docklog.results_tab.log
124. 3T60_ligand3.mol2
125. BindingDB_50173564.docklog.results_tab.log
126. BindingDB_50173538.frags.mol2
127. BindingDB_50173572.docklog.mol2
128. BindingDB_50173569.mol2
129. BindingDB_50173542.docklog
130. BindingDB_50173538.docklog.results_tab.log
131. BindingDB_50190543.docklog
132. 3T60_sdf-log.txt
133. BindingDB_50173577.frags.mol2
134. frag1.mol2
135. 3T60-results_BindingDB_50173559.mol2
136. 3T60-results_BindingDB_50173536.mol2
137. 3T60_sdf.mol2
138. BindingDB_50173542.docklog.mol2
139. BindingDB_50173547.docklog
140. BindingDB_50173572.docklog.results_tab.log