Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50380149=E2I in crystal structure 3SAP

1. 3SAP.Targets
2. 3SAP-voxthresh-6.pdb
3. BindingDB_50380142.mol2
4. BindingDB_50380156.docklog.results_tab.log
5. prot-log.txt
6. 3SAP_ligand2.mol2
7. BindingDB_50380142.docklog.mol2
8. BindingDB_50380149.frags.mol2
9. BindingDB_50380147.mol2
10. 3SAP.pdb
11. 3SAP-marked-protein.pdb
12. BindingDB_50380141.mol2
13. BindingDB_50380152.frags.mol2
14. BindingDB_50380140.docklog.mol2
15. BindingDB_50380157.docklog
16. BindingDB_50380148.docklog.mol2
17. BindingDB_50380145.frags.mol2
18. BindingDB_50380152.mol2
19. BindingDB_50380157.docklog.results_tab.log
20. BindingDB_50380154.docklog.results_tab.log
21. 3SAP-voxthresh-3.pdb
22. 3SAP-results_tab.log
23. BindingDB_50380142.docklog.results_tab.log
24. BindingDB_50380154.frags.mol2
25. 3SAP-results_BindingDB_50380147.mol2
26. 3SAP-voxthresh-4.pdb
27. BindingDB_50380151.docklog.results_tab.log
28. BindingDB_50380141.frags.mol2
29. BindingDB_50380156.docklog.mol2
30. BindingDB_50380149.mol2
31. BindingDB_50380140.frags.mol2
32. 3SAP-results_BindingDB_50380142.mol2
33. 3SAP_water.mol2
34. BindingDB_50380151.frags.mol2
35. BindingDB_50380150.docklog.mol2
36. log-results.mol2
37. 3SAP-marked-vox.pdb
38. bdb_3SAP_E2I_sim.txt
39. 3SAP_ligand3.mol2
40. BindingDB_50380147.docklog
41. BindingDB_50380150.docklog
42. 3SAP-results_BindingDB_50380143.mol2
43. BindingDB_50380143.docklog
44. BindingDB_50380152.docklog.mol2
45. BindingDB_50380143.docklog.results_tab.log
46. 3SAP-results_BindingDB_50380151.mol2
47. 3SAP-results_BindingDB_50380145.mol2
48. log-results_tab.log
49. 3SAP_sdf-log.txt
50. BindingDB_50380144.docklog.mol2
51. BindingDB_50380148.frags.mol2
52. 3SAP_congener.mol2
53. BindingDB_50380142.docklog
54. 3SAP-results_BindingDB_50380156.mol2
55. 3SAP-voxthresh-8.pdb
56. BindingDB_50380157.docklog.mol2
57. BindingDB_50380157.frags.mol2
58. protein_sampling.mol2
59. 3SAP-results_BindingDB_50380150.mol2
60. 3SAP.opt-protein-trim.mol2
61. BindingDB_50380151.mol2
62. 3SAP-protomol.mol2
63. 3SAP_congener-log.txt
64. BindingDB_50380156.docklog
65. BindingDB_50380140.docklog
66. BindingDB_50380151.docklog.mol2
67. 3SAP-voxthresh-5.pdb
68. log
69. 3SAP_ligand0.mol2
70. BindingDB_50380141.docklog
71. BindingDB_50380145.docklog.mol2
72. BindingDB_50380156.mol2
73. 3SAP_ligand1.mol2
74. ligand_sampling.mol2
75. BindingDB_50380143.docklog.mol2
76. BindingDB_50380141.docklog.mol2
77. 3SAP-results_BindingDB_50380140.mol2
78. 3SAP-results_BindingDB_50380152.mol2
79. BindingDB_50380152.docklog.results_tab.log
80. BindingDB_50380149.docklog
81. 3SAP-voxthresh-10.pdb
82. BindingDB_50380141.docklog.results_tab.log
83. 3SAP-voxthresh-0.pdb
84. BindingDB_50380147.frags.mol2
85. BindingDB_50380149.docklog.mol2
86. BindingDB_50380148.docklog.results_tab.log
87. scale
88. frag2.mol2
89. BindingDB_50380154.mol2
90. BindingDB_50380144.frags.mol2
91. BindingDB_50380143.frags.mol2
92. prot.mol2
93. bdb_3SAP_E2I_3D.sdf
94. 3SAP-voxthresh-9.pdb
95. 3SAP-voxthresh-1.pdb
96. 3SAP-results_BindingDB_50380148.mol2
97. BindingDB_50380140.docklog.results_tab.log
98. BindingDB_50380150.frags.mol2
99. BindingDB_50380144.mol2
100. BindingDB_50380143.mol2
101. 3SAP-results_BindingDB_50380154.mol2
102. BindingDB_50380154.docklog.mol2
103. BindingDB_50380145.mol2
104. BindingDB_50380140.mol2
105. BindingDB_50380152.docklog
106. 3SAP_sdf.mol2
107. 3SAP.mol2
108. E2I.sdf
109. 3SAP-voxthresh-2.pdb
110. BindingDB_50380154.docklog
111. BindingDB_50380144.docklog
112. 3SAP-voxthresh-7.pdb
113. BindingDB_50380147.docklog.mol2
114. BindingDB_50380150.mol2
115. BindingDB_50380157.mol2
116. BindingDB_50380142.frags.mol2
117. 3SAP-results_BindingDB_50380149.mol2
118. BindingDB_50380151.docklog
119. 3SAP-results.mol2
120. BindingDB_50380149.docklog.results_tab.log
121. BindingDB_50380147.docklog.results_tab.log
122. BindingDB_50380156.frags.mol2
123. BindingDB_50380148.docklog
124. BindingDB_50380150.docklog.results_tab.log
125. 3SAP.csv
126. BindingDB_50380145.docklog.results_tab.log
127. BindingDB_50380148.mol2
128. BindingDB_50380144.docklog.results_tab.log
129. frag1.mol2
130. BindingDB_50380145.docklog