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 | T03 | T04 | T06 | T07 | T08 | T09 | T11 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_130 | 0.914 | 0.895 | 7 | 0.91 | 0.89 | 0.91 | 0.90 | 0.91 | 0.90 | 0.84 | |
| OHD_Leishmania_130 | 0.909 | 0.909 | 1 | 0.91 |
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_130 | T01 native IFP available |
T01 selection_import_t01 |
0.914 | 1.000 | 0.755 | native_similarity | final_rank_score | -21.2238 | -0.745835 | 21 | 8 | Pose |
| OHD_Leishmania_130 | T08 native IFP available |
T08 selection_import_t08 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -32.0438 | -1.0498 | 18 | 9 | Pose |
| OHD_Leishmania_130 | T04 native IFP available |
T04 selection_import_t04 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -34.0995 | -1.02172 | 15 | 6 | Pose |
| OHD_Leishmania_130 | T06 native IFP available |
T06 selection_import_t06 |
0.905 | 1.000 | 0.729 | native_similarity | final_rank_score | -17.4089 | -0.697148 | 22 | 5 | Pose |
| OHD_Leishmania_130 | T07 native IFP available |
T07 selection_import_t07 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -36.544 | -1.05128 | 20 | 8 | Pose |
| OHD_Leishmania_130 | T09 native IFP available |
T09 selection_import_t09 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -21.56 | -0.727966 | 20 | 10 | Pose |
| OHD_Leishmania_130 | T03 native IFP available |
T03 selection_import_t03 |
0.888 | 1.000 | 0.679 | native_similarity | final_rank_score | -23.0382 | -0.782948 | 23 | 8 | Pose |
| OHD_Leishmania_130 | T11 native IFP available |
T11 selection_import_t11 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -15.5277 | -0.698506 | 20 | 2 | Pose |