Full input and output files for computationally docked structures of congeneric ligands similar to BDBM29233=JI2 in crystal structure 3DQR

1. prot-log.txt
2. BindingDB_29233.mol2
3. 3DQR_ligand7.mol2
4. 3DQR-voxthresh-1.pdb
5. 3DQR_water.mol2
6. BindingDB_29234.frags.mol2
7. BindingDB_29235.mol2
8. 3DQR.csv
9. bdb_3DQR_JI2_sim.txt
10. 3DQR-marked-protein.pdb
11. BindingDB_29234.mol2
12. BindingDB_29233.docklog.results_tab.log
13. 3DQR-results_BindingDB_29233.mol2
14. BindingDB_29235.frags.mol2
15. 3DQR_ligand3.mol2
16. log-results.mol2
17. 3DQR-voxthresh-2.pdb
18. 3DQR-voxthresh-10.pdb
19. 3DQR-marked-vox.pdb
20. 3DQR-voxthresh-5.pdb
21. BindingDB_29233.docklog.mol2
22. log-results_tab.log
23. BindingDB_29235.docklog.results_tab.log
24. BindingDB_29234.docklog
25. BindingDB_29232.docklog.mol2
26. 3DQR.mol2
27. 3DQR_sdf.mol2
28. BindingDB_29232.mol2
29. 3DQR_ligand0.mol2
30. BindingDB_29233.frags.mol2
31. 3DQR.opt-protein-trim.mol2
32. log
33. 3DQR_sdf-log.txt
34. 3DQR-results_BindingDB_29232.mol2
35. 3DQR_ligand2.mol2
36. 3DQR-voxthresh-4.pdb
37. 3DQR-results_tab.log
38. 3DQR-voxthresh-9.pdb
39. 3DQR_ligand4.mol2
40. 3DQR-results_BindingDB_29234.mol2
41. scale
42. 3DQR-voxthresh-3.pdb
43. frag2.mol2
44. 3DQR_ligand1.mol2
45. JI2.sdf
46. prot.mol2
47. BindingDB_29233.docklog
48. 3DQR_congener.mol2
49. BindingDB_29232.docklog.results_tab.log
50. 3DQR-protomol.mol2
51. 3DQR-voxthresh-6.pdb
52. BindingDB_29232.frags.mol2
53. 3DQR.pdb
54. BindingDB_29234.docklog.results_tab.log
55. 3DQR_ligand5.mol2
56. 3DQR-voxthresh-7.pdb
57. bdb_3DQR_JI2_3D.sdf
58. 3DQR.Targets
59. BindingDB_29235.docklog.mol2
60. 3DQR-results.mol2
61. 3DQR_ligand6.mol2
62. BindingDB_29235.docklog
63. BindingDB_29234.docklog.mol2
64. 3DQR-voxthresh-0.pdb
65. 3DQR-voxthresh-8.pdb
66. frag1.mol2
67. BindingDB_29232.docklog
68. 3DQR_congener-log.txt