Full input and output files for computationally docked structures of congeneric ligands similar to BDBM15338=7CA in crystal structure 2H44

1. prot-log.txt
2. 2H44_ligand0.mol2
3. BindingDB_15338.docklog.results_tab.log
4. BindingDB_15338.docklog.mol2
5. BindingDB_50272526.mol2
6. 2H44_water.mol2
7. BindingDB_50272526.frags.mol2
8. 2H44-voxthresh-7.pdb
9. 2H44.opt-protein-trim.mol2
10. BindingDB_50272526.docklog.mol2
11. 2H44.pdb
12. 2H44-voxthresh-2.pdb
13. 2H44.Targets
14. BindingDB_50125117.mol2
15. BindingDB_50140618.docklog.results_tab.log
16. 2H44-protomol.mol2
17. BindingDB_50140589.docklog.results_tab.log
18. BindingDB_50125117.docklog
19. 2H44.mol2
20. 2H44-marked-protein.pdb
21. BindingDB_50240972.docklog.mol2
22. BindingDB_50165792.mol2
23. BindingDB_50140589.mol2
24. log-results.mol2
25. 2H44-voxthresh-3.pdb
26. 2H44_congener-log.txt
27. 2H44-results_BindingDB_50240972.mol2
28. bdb_2H44_7CA_3D.sdf
29. BindingDB_50272526.docklog
30. BindingDB_50240972.docklog
31. BindingDB_50165792.docklog
32. BindingDB_15338.frags.mol2
33. log-results_tab.log
34. BindingDB_50140618.frags.mol2
35. BindingDB_50240972.mol2
36. protein_sampling.mol2
37. BindingDB_50165792.docklog.results_tab.log
38. BindingDB_50240972.frags.mol2
39. 2H44-voxthresh-6.pdb
40. BindingDB_50140589.docklog.mol2
41. log
42. 2H44_sdf-log.txt
43. BindingDB_50140618.docklog.mol2
44. ligand_sampling.mol2
45. bdb_2H44_7CA_sim.txt
46. BindingDB_50125117.docklog.results_tab.log
47. 2H44-voxthresh-1.pdb
48. 2H44-results.mol2
49. 2H44.csv
50. scale
51. frag2.mol2
52. BindingDB_50125117.docklog.mol2
53. prot.mol2
54. BindingDB_50125117.frags.mol2
55. 2H44-voxthresh-5.pdb
56. 2H44-marked-vox.pdb
57. BindingDB_50140589.frags.mol2
58. BindingDB_15338.docklog
59. 7CA.sdf
60. BindingDB_50165792.docklog.mol2
61. BindingDB_50165792.frags.mol2
62. BindingDB_15338.mol2
63. 2H44-voxthresh-0.pdb
64. BindingDB_50272526.docklog.results_tab.log
65. 2H44-results_BindingDB_15338.mol2
66. BindingDB_50240972.docklog.results_tab.log
67. 2H44-results_tab.log
68. 2H44-voxthresh-9.pdb
69. 2H44-voxthresh-8.pdb
70. 2H44_sdf.mol2
71. BindingDB_50140618.docklog
72. frag1.mol2
73. 2H44-voxthresh-10.pdb
74. BindingDB_50140589.docklog
75. BindingDB_50140618.mol2
76. 2H44-voxthresh-4.pdb
77. 2H44_congener.mol2