Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50009672=SAH in crystal structure 2AOT

1. 2AOT_water.mol2
2. 2AOT-voxthresh-0.pdb
3. SAH.sdf
4. 2AOT-voxthresh-9.pdb
5. prot-log.txt
6. 2AOT-results.mol2
7. BindingDB_50026331.docklog.mol2
8. 2AOT.Targets
9. 2AOT_congener.mol2
10. 2AOT-results_BindingDB_50009672.mol2
11. 2AOT-voxthresh-1.pdb
12. 2AOT.csv
13. BindingDB_50026331.docklog.results_tab.log
14. 2AOT-voxthresh-5.pdb
15. bdb_2AOT_SAH_3D.sdf
16. 2AOT-voxthresh-3.pdb
17. BindingDB_50026331.mol2
18. log-results.mol2
19. 2AOT-marked-vox.pdb
20. BindingDB_50026331.docklog
21. 2AOT-protomol.mol2
22. 2AOT_congener-log.txt
23. log-results_tab.log
24. BindingDB_50009672.docklog.results_tab.log
25. 2AOT-voxthresh-4.pdb
26. 2AOT_ligand1.mol2
27. 2AOT-voxthresh-10.pdb
28. protein_sampling.mol2
29. BindingDB_50026331.frags.mol2
30. 2AOT_sdf.mol2
31. log
32. ligand_sampling.mol2
33. 2AOT-voxthresh-6.pdb
34. BindingDB_50009672.docklog
35. BindingDB_50009672.docklog.mol2
36. 2AOT_ligand3.mol2
37. 2AOT-voxthresh-2.pdb
38. scale
39. BindingDB_50009672.mol2
40. BindingDB_50009672.frags.mol2
41. frag2.mol2
42. prot.mol2
43. bdb_2AOT_SAH_sim.txt
44. 2AOT.opt-protein-trim.mol2
45. 2AOT-marked-protein.pdb
46. 2AOT_ligand2.mol2
47. 2AOT_ligand0.mol2
48. 2AOT.mol2
49. 2AOT-results_tab.log
50. 2AOT-voxthresh-8.pdb
51. 2AOT_sdf-log.txt
52. 2AOT.pdb
53. 2AOT-voxthresh-7.pdb
54. frag1.mol2