2 compounds in matrix
14 best compound-target hits listed
14 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 | T04 | T05 | T06 | T07 | T08 | T09 | T11 | T12 | T14 | T15 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_128
[H]N([H])c1nc(N([H])[H])c2nc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1
|
0.960 | 0.869 | 6 | 0.92 | 0.96 | 0.90 | 0.87 | 0.75 | 0.81 | ||||||||
|
OHD_Leishmania_128
[H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)nc12
|
0.932 | 0.864 | 8 | 0.90 | 0.88 | 0.93 | 0.91 | 0.87 | 0.82 | 0.83 | 0.76 |
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_128 [H]N([H])c1nc(N([H])[H])c2nc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1 |
T05 native IFP available |
T05 selection_import_t05 |
0.960 | 1.000 | 0.884 | native_similarity | final_rank_score | -28.6237 | -0.843453 | 15 | 7 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)nc12 |
T06 native IFP available |
T06 selection_import_t06 |
0.932 | 1.000 | 0.804 | native_similarity | final_rank_score | -28.646 | -0.813927 | 22 | 10 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])c2nc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1 |
T04 native IFP available |
T04 selection_import_t04 |
0.918 | 1.000 | 0.765 | native_similarity | final_rank_score | -35.7353 | -1.22448 | 14 | 10 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)nc12 |
T08 native IFP available |
T08 selection_import_t08 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -35.2196 | -1.05159 | 18 | 9 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])c2nc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1 |
T07 native IFP available |
T07 selection_import_t07 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -36.5492 | -1.10122 | 20 | 8 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)nc12 |
T01 native IFP available |
T01 selection_import_t01 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -28.0459 | -0.802353 | 20 | 6 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)nc12 |
T02 native IFP available |
T02 selection_import_t02 |
0.883 | 1.000 | 0.665 | native_similarity | final_rank_score | -29.0911 | -0.825936 | 20 | 6 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])c2nc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1 |
T12 native IFP available |
T12 selection_import_t12 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -30.4281 | -0.876972 | 20 | 10 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)nc12 |
T09 native IFP available |
T09 selection_import_t09 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -28.0835 | -0.827131 | 21 | 10 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)nc12 |
T14 native IFP available |
T14 selection_import_t14 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -23.3462 | -0.672055 | 19 | 10 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)nc12 |
T11 native IFP available |
T11 selection_import_t11 |
0.816 | 1.000 | 0.474 | native_similarity | final_rank_score | -27.7839 | -0.796227 | 22 | 10 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])c2nc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1 |
T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -23.7591 | -0.661871 | 15 | 6 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])[n+]([H])c2ncc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)nc12 |
T20 native IFP available |
T20 selection_import_t20 |
0.762 | 1.000 | 0.321 | native_similarity | final_rank_score | -19.9246 | -0.585557 | 12 | 7 | Pose |
| OHD_Leishmania_128 [H]N([H])c1nc(N([H])[H])c2nc(CN([H])c3ccc(CC(=O)N4CCC(C(=O)OC)CC4)cc3)cnc2n1 |
T15 native IFP available |
T15 selection_import_t15 |
0.753 | 1.000 | 0.295 | native_similarity | final_rank_score | -23.4261 | -0.720329 | 15 | 9 | Pose |