Full input and output files for computationally docked structures of congeneric ligands similar to BDBM14687=IS2 in crystal structure 1O4J

1. 1O4J.pdb
2. BindingDB_14687.docklog
3. 1O4J-voxthresh-9.pdb
4. prot-log.txt
5. BindingDB_14687.docklog.mol2
6. 1O4J-voxthresh-8.pdb
7. 1O4J-voxthresh-0.pdb
8. bdb_1O4J_IS2_sim.txt
9. 1O4J-voxthresh-5.pdb
10. BindingDB_50112461.mol2
11. 1O4J-results.mol2
12. 1O4J_water.mol2
13. BindingDB_14687.docklog.results_tab.log
14. 1O4J-results_BindingDB_14687.mol2
15. BindingDB_50112461.docklog
16. 1O4J-marked-protein.pdb
17. 1O4J.csv
18. log-results.mol2
19. 1O4J.mol2
20. 1O4J_sdf.mol2
21. IS2.sdf
22. 1O4J-protomol.mol2
23. BindingDB_14687.mol2
24. 1O4J-results_tab.log
25. log-results_tab.log
26. protein_sampling.mol2
27. 1O4J_sdf-log.txt
28. 1O4J.opt-protein-trim.mol2
29. 1O4J_ligand0.mol2
30. 1O4J-marked-vox.pdb
31. BindingDB_50112461.docklog.mol2
32. BindingDB_50112461.frags.mol2
33. log
34. 1O4J-voxthresh-3.pdb
35. ligand_sampling.mol2
36. 1O4J.Targets
37. BindingDB_14687.frags.mol2
38. 1O4J-voxthresh-1.pdb
39. 1O4J-voxthresh-7.pdb
40. scale
41. frag2.mol2
42. 1O4J_congener-log.txt
43. prot.mol2
44. bdb_1O4J_IS2_3D.sdf
45. 1O4J-voxthresh-4.pdb
46. 1O4J-voxthresh-2.pdb
47. 1O4J-voxthresh-6.pdb
48. 1O4J_congener.mol2
49. frag1.mol2
50. BindingDB_50112461.docklog.results_tab.log