2 compounds in matrix
9 best compound-target hits listed
9 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 | T02 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_129
[H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)cnc2n1
|
0.953 | 0.942 | 2 | 0.93 | 0.95 | |||||||
|
OHD_Leishmania_129
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)nc12
|
0.940 | 0.893 | 7 | 0.82 | 0.94 | 0.92 | 0.92 | 0.94 | 0.91 | 0.81 |
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_129 [H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)cnc2n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.953 | 1.000 | 0.865 | native_similarity | final_rank_score | -25.3207 | -0.869858 | 16 | 7 | Pose |
| OHD_Leishmania_129 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)nc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -35.462 | -1.07542 | 16 | 10 | Pose |
| OHD_Leishmania_129 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)nc12 |
T03 native IFP available |
T03 selection_import_t03 |
0.938 | 1.000 | 0.823 | native_similarity | final_rank_score | -24.8894 | -0.809782 | 21 | 6 | Pose |
| OHD_Leishmania_129 [H]N([H])c1nc(N([H])[H])c2nc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)cnc2n1 |
T04 native IFP available |
T04 selection_import_t04 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -36.6137 | -1.04369 | 15 | 7 | Pose |
| OHD_Leishmania_129 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)nc12 |
T07 native IFP available |
T07 selection_import_t07 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -36.3708 | -1.09307 | 17 | 8 | Pose |
| OHD_Leishmania_129 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)nc12 |
T06 native IFP available |
T06 selection_import_t06 |
0.916 | 1.000 | 0.759 | native_similarity | final_rank_score | -26.7601 | -0.79232 | 23 | 6 | Pose |
| OHD_Leishmania_129 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)nc12 |
T09 native IFP available |
T09 selection_import_t09 |
0.915 | 1.000 | 0.757 | native_similarity | final_rank_score | -26.7226 | -0.888501 | 18 | 12 | Pose |
| OHD_Leishmania_129 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)nc12 |
T02 native IFP available |
T02 selection_import_t02 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -24.2252 | -0.754375 | 21 | 5 | Pose |
| OHD_Leishmania_129 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN(C)c3ccc(C(=O)N4CCC(C(=O)OCC)CC4)cc3)nc12 |
T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -18.2106 | -0.566033 | 13 | 7 | Pose |