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 | T11 | T15 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_479 | 0.880 | 0.824 | 3 | 0.79 | 0.88 | 0.80 | ||||
| OHD_Leishmania_479 | 0.820 | 0.783 | 4 | 0.80 | 0.79 | 0.73 | 0.82 |
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_479 | T11 native IFP available |
T11 selection_import_t11 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -20.3455 | -0.797642 | 15 | 6 | Pose |
| OHD_Leishmania_479 | T17 native IFP available |
T17 selection_import_t17 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -19.2049 | -0.646601 | 20 | 3 | Pose |
| OHD_Leishmania_479 | T18 native IFP available |
T18 selection_import_t18 |
0.804 | 1.000 | 0.441 | native_similarity | final_rank_score | -16.0523 | -0.63976 | 16 | 6 | Pose |
| OHD_Leishmania_479 | T02 native IFP available |
T02 selection_import_t02 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -26.5346 | -0.730596 | 17 | 2 | Pose |
| OHD_Leishmania_479 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -19.1925 | -0.727521 | 15 | 2 | Pose |
| OHD_Leishmania_479 | T01 native IFP available |
T01 selection_import_t01 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -24.0057 | -0.754924 | 17 | 3 | Pose |
| OHD_Leishmania_479 | T16 native IFP available |
T16 selection_import_t16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -20.9225 | -0.651628 | 14 | 5 | Pose |