Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50078117=MSN in crystal structure 3DX0

1. 3DX0-results_BindingDB_50078117.mol2
2. 3DX0.csv
3. prot-log.txt
4. 3DX0-voxthresh-2.pdb
5. 3DX0-marked-vox.pdb
6. 3DX0.opt-protein-trim.mol2
7. BindingDB_50078117.docklog.results_tab.log
8. 3DX0-voxthresh-1.pdb
9. 3DX0-voxthresh-9.pdb
10. 3DX0_ligand1.mol2
11. 3DX0_ligand0.mol2
12. 3DX0_congener.mol2
13. log-results.mol2
14. 3DX0_sdf.mol2
15. BindingDB_50088625.frags.mol2
16. 3DX0-results.mol2
17. 3DX0-voxthresh-0.pdb
18. BindingDB_50078117.mol2
19. log-results_tab.log
20. 3DX0.Targets
21. 3DX0-marked-protein.pdb
22. BindingDB_50088625.docklog
23. 3DX0.pdb
24. protein_sampling.mol2
25. bdb_3DX0_MSN_sim.txt
26. BindingDB_50088625.docklog.results_tab.log
27. BindingDB_50078117.docklog
28. log
29. 3DX0-voxthresh-3.pdb
30. 3DX0-voxthresh-5.pdb
31. BindingDB_50088625.docklog.mol2
32. ligand_sampling.mol2
33. 3DX0_sdf-log.txt
34. 3DX0-voxthresh-8.pdb
35. 3DX0.mol2
36. scale
37. MSN.sdf
38. frag2.mol2
39. prot.mol2
40. bdb_3DX0_MSN_3D.sdf
41. 3DX0_water.mol2
42. 3DX0-voxthresh-7.pdb
43. BindingDB_50088625.mol2
44. 3DX0-voxthresh-4.pdb
45. 3DX0-voxthresh-6.pdb
46. BindingDB_50078117.frags.mol2
47. 3DX0_congener-log.txt
48. 3DX0_ligand3.mol2
49. frag1.mol2
50. 3DX0_ligand2.mol2
51. BindingDB_50078117.docklog.mol2
52. 3DX0-protomol.mol2
53. 3DX0-results_tab.log