2 compounds in matrix
7 best compound-target hits listed
7 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 | T08 | T17 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_Leishmania_356
[H]O[C@@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
|
0.922 | 0.878 | 2 | 0.83 | 0.92 | |||||
|
OHD_Leishmania_356
[H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21
|
0.916 | 0.869 | 5 | 0.86 | 0.86 | 0.82 | 0.92 | 0.90 |
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_356 [H]O[C@@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21 |
T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -10.5927 | -0.562159 | 12 | 7 | Pose |
| OHD_Leishmania_356 [H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21 |
T17 native IFP available |
T17 selection_import_t17 |
0.916 | 1.000 | 0.761 | native_similarity | final_rank_score | -17.5086 | -0.618121 | 17 | 4 | Pose |
| OHD_Leishmania_356 [H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21 |
T21 native IFP available |
T21 selection_import_t21 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -21.8866 | -0.762846 | 18 | 13 | Pose |
| OHD_Leishmania_356 [H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21 |
T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -24.971 | -0.772957 | 20 | 3 | Pose |
| OHD_Leishmania_356 [H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21 |
T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -26.1341 | -0.804232 | 20 | 3 | Pose |
| OHD_Leishmania_356 [H]O[C@@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21 |
T04 native IFP available |
T04 selection_import_t04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -19.6428 | -0.724132 | 11 | 3 | Pose |
| OHD_Leishmania_356 [H]O[C@H](COc1cc(=O)oc2ccccc12)CN1C(=O)/C(=N\N([H])C(=O)c2ccncc2)c2ccccc21 |
T08 native IFP available |
T08 selection_import_t08 |
0.824 | 1.000 | 0.497 | native_similarity | final_rank_score | -29.4576 | -0.942471 | 16 | 7 | Pose |