2 compounds in matrix
8 best compound-target hits listed
8 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T01 | T02 | T03 | T04 | T05 | T07 | T08 | T12 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_125
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)nc12
|
0.941 | 0.930 | 3 | 0.92 | 0.94 | 0.92 | |||||
|
OHD_Leishmania_125
[H]N([H])c1nc(N([H])[H])c2nc(CN(Cc3ccccc3)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1
|
0.922 | 0.874 | 5 | 0.82 | 0.86 | 0.86 | 0.91 | 0.92 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_125 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)nc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -40.4499 | -1.05532 | 19 | 7 | Pose |
| OHD_Leishmania_125 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)nc12 |
T12 native IFP available |
T12 selection_import_t12 |
0.925 | 1.000 | 0.785 | native_similarity | final_rank_score | -22.5704 | -0.69453 | 21 | 11 | Pose |
| OHD_Leishmania_125 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(Cc3ccccc3)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)nc12 |
T07 native IFP available |
T07 selection_import_t07 |
0.924 | 1.000 | 0.784 | native_similarity | final_rank_score | -38.7032 | -0.969977 | 19 | 9 | Pose |
| OHD_Leishmania_125 [H]N([H])c1nc(N([H])[H])c2nc(CN(Cc3ccccc3)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -31.44 | -0.722747 | 18 | 6 | Pose |
| OHD_Leishmania_125 [H]N([H])c1nc(N([H])[H])c2nc(CN(Cc3ccccc3)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1 |
T04 native IFP available |
T04 selection_import_t04 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -25.6976 | -0.846386 | 15 | 5 | Pose |
| OHD_Leishmania_125 [H]N([H])c1nc(N([H])[H])c2nc(CN(Cc3ccccc3)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1 |
T02 native IFP available |
T02 selection_import_t02 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -23.1565 | -0.688344 | 22 | 3 | Pose |
| OHD_Leishmania_125 [H]N([H])c1nc(N([H])[H])c2nc(CN(Cc3ccccc3)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1 |
T03 native IFP available |
T03 selection_import_t03 |
0.855 | 1.000 | 0.587 | native_similarity | final_rank_score | -25.7615 | -0.75388 | 22 | 11 | Pose |
| OHD_Leishmania_125 [H]N([H])c1nc(N([H])[H])c2nc(CN(Cc3ccccc3)c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1 |
T01 native IFP available |
T01 selection_import_t01 |
0.821 | 1.000 | 0.489 | native_similarity | final_rank_score | -24.9528 | -0.6621 | 22 | 5 | Pose |