Full input and output files for computationally docked structures of congeneric ligands similar to BDBM19993=444 in crystal structure 1PQC

1. BindingDB_50390725.docklog
2. BindingDB_50390763.frags.mol2
3. BindingDB_50390723.docklog.results_tab.log
4. BindingDB_50179871.frags.mol2
5. BindingDB_50390732.docklog.mol2
6. BindingDB_50390770.docklog.results_tab.log
7. BindingDB_50390734.docklog.mol2
8. prot-log.txt
9. BindingDB_50179862.docklog
10. BindingDB_50179868.mol2
11. 1PQC-voxthresh-6.pdb
12. BindingDB_50390722.docklog.results_tab.log
13. BindingDB_50179868.frags.mol2
14. BindingDB_50390735.docklog.mol2
15. BindingDB_50390723.docklog
16. BindingDB_50390723.docklog.mol2
17. BindingDB_50179868.docklog.mol2
18. 1PQC-marked-vox.pdb
19. 1PQC-voxthresh-2.pdb
20. BindingDB_50179869.mol2
21. BindingDB_50179869.frags.mol2
22. BindingDB_50179869.docklog.mol2
23. BindingDB_50390722.frags.mol2
24. 1PQC-voxthresh-4.pdb
25. 1PQC-voxthresh-7.pdb
26. BindingDB_50390734.docklog
27. BindingDB_50390770.docklog.mol2
28. BindingDB_50179862.frags.mol2
29. BindingDB_50390734.frags.mol2
30. BindingDB_50390722.docklog
31. BindingDB_50179868.docklog
32. log-results.mol2
33. BindingDB_19993.docklog
34. BindingDB_50390730.mol2
35. BindingDB_19993.docklog.mol2
36. BindingDB_50390725.docklog.mol2
37. BindingDB_50390725.mol2
38. BindingDB_50179871.mol2
39. 1PQC-protomol.mol2
40. BindingDB_50390732.frags.mol2
41. 1PQC_sdf.mol2
42. 1PQC.pdb
43. 1PQC-voxthresh-1.pdb
44. BindingDB_50179871.docklog
45. BindingDB_50179869.docklog
46. BindingDB_50390770.mol2
47. BindingDB_50390723.mol2
48. BindingDB_50390735.frags.mol2
49. 1PQC_ligand1.mol2
50. BindingDB_50179862.docklog.mol2
51. BindingDB_50179869.docklog.results_tab.log
52. BindingDB_50390763.docklog.mol2
53. BindingDB_50390730.docklog.mol2
54. 1PQC-voxthresh-5.pdb
55. 1PQC-voxthresh-0.pdb
56. log-results_tab.log
57. BindingDB_50390730.frags.mol2
58. 1PQC-results.mol2
59. protein_sampling.mol2
60. 444.sdf
61. BindingDB_50390732.docklog.results_tab.log
62. BindingDB_50390723.frags.mol2
63. BindingDB_50390734.mol2
64. 1PQC_congener-log.txt
65. BindingDB_50390729.frags.mol2
66. log
67. 1PQC-marked-protein.pdb
68. ligand_sampling.mol2
69. BindingDB_50390763.docklog
70. BindingDB_50390725.docklog.results_tab.log
71. BindingDB_50390735.mol2
72. BindingDB_50390770.docklog
73. 1PQC-voxthresh-3.pdb
74. bdb_1PQC_444_3D.sdf
75. BindingDB_50179871.docklog.results_tab.log
76. BindingDB_50390729.docklog
77. 1PQC_congener.mol2
78. BindingDB_50390729.mol2
79. BindingDB_50390730.docklog
80. BindingDB_50390763.mol2
81. scale
82. BindingDB_50390729.docklog.mol2
83. frag2.mol2
84. 1PQC.Targets
85. BindingDB_50390735.docklog.results_tab.log
86. 1PQC.mol2
87. BindingDB_50179868.docklog.results_tab.log
88. prot.mol2
89. 1PQC-results_BindingDB_19993.mol2
90. 1PQC-voxthresh-9.pdb
91. BindingDB_50390732.docklog
92. BindingDB_50390770.frags.mol2
93. BindingDB_50390730.docklog.results_tab.log
94. BindingDB_19993.frags.mol2
95. bdb_1PQC_444_sim.txt
96. UnDockable.list
97. 1PQC-results_tab.log
98. BindingDB_50390729.docklog.results_tab.log
99. BindingDB_50179871.docklog.mol2
100. BindingDB_50390734.docklog.results_tab.log
101. 1PQC_sdf-log.txt
102. BindingDB_50179862.mol2
103. BindingDB_19993.docklog.results_tab.log
104. BindingDB_50390732.mol2
105. 1PQC_ligand0.mol2
106. BindingDB_50390735.docklog
107. BindingDB_50390763.docklog.results_tab.log
108. 1PQC.csv
109. BindingDB_50390722.mol2
110. 1PQC-voxthresh-8.pdb
111. 1PQC_water.mol2
112. BindingDB_50179862.docklog.results_tab.log
113. 1PQC.opt-protein-trim.mol2
114. BindingDB_50390722.docklog.mol2
115. BindingDB_50390725.frags.mol2
116. frag1.mol2
117. BindingDB_19993.mol2