Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50311540=B86 in crystal structure 3IPX

1. prot-log.txt
2. BindingDB_50013112.docklog.mol2
3. BindingDB_50311540.docklog.results_tab.log
4. 3IPX-results.mol2
5. bdb_3IPX_B86_sim.txt
6. 3IPX-voxthresh-8.pdb
7. 3IPX.pdb
8. 3IPX-protomol.mol2
9. 3IPX.Targets
10. BindingDB_50145605.docklog.results_tab.log
11. 3IPX_water.mol2
12. 3IPX_ligand1.mol2
13. 3IPX.mol2
14. BindingDB_50311540.docklog
15. BindingDB_50311540.mol2
16. 3IPX-voxthresh-4.pdb
17. 3IPX-results_BindingDB_50145605.mol2
18. 3IPX.opt-protein-trim.mol2
19. 3IPX-voxthresh-10.pdb
20. log-results.mol2
21. 3IPX_sdf-log.txt
22. 3IPX.csv
23. 3IPX_ligand0.mol2
24. 3IPX-voxthresh-5.pdb
25. BindingDB_50013112.docklog
26. BindingDB_50013112.frags.mol2
27. log-results_tab.log
28. 3IPX_sdf.mol2
29. protein_sampling.mol2
30. B86.sdf
31. log
32. ligand_sampling.mol2
33. 3IPX-voxthresh-7.pdb
34. 3IPX-voxthresh-6.pdb
35. BindingDB_50145605.frags.mol2
36. BindingDB_50145605.docklog
37. BindingDB_50145605.docklog.mol2
38. 3IPX_congener.mol2
39. 3IPX-results_BindingDB_50311540.mol2
40. scale
41. frag2.mol2
42. prot.mol2
43. BindingDB_50013112.docklog.results_tab.log
44. 3IPX-voxthresh-1.pdb
45. 3IPX-results_tab.log
46. 3IPX-voxthresh-9.pdb
47. 3IPX-marked-vox.pdb
48. 3IPX_congener-log.txt
49. 3IPX-voxthresh-3.pdb
50. BindingDB_50311540.frags.mol2
51. 3IPX-voxthresh-0.pdb
52. BindingDB_50013112.mol2
53. 3IPX-voxthresh-2.pdb
54. BindingDB_50145605.mol2
55. 3IPX-marked-protein.pdb
56. BindingDB_50311540.docklog.mol2
57. frag1.mol2
58. bdb_3IPX_B86_3D.sdf