5 compounds in matrix
10 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 | T01 | T03 | T05 | T06 | T07 | T12 | T14 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_7 | 0.910 | 0.859 | 6 | 0.86 | 0.90 | 0.88 | 0.91 | 0.79 | 0.81 | |||
| OHD_Leishmania_313 | 0.886 | 0.886 | 1 | 0.89 | ||||||||
| OHD_Leishmania_319 | 0.809 | 0.809 | 1 | 0.81 | ||||||||
| OHD_Leishmania_313 | 0.785 | 0.785 | 1 | 0.79 | ||||||||
| OHD_Leishmania_31 | 0.732 | 0.732 | 1 | 0.73 |
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_MAC_7 | T12 native IFP available |
T12 selection_import_t12 |
0.910 | 1.000 | 0.744 | native_similarity | final_rank_score | -22.5996 | -1.0181 | 16 | 8 | Pose |
| OHD_MAC_7 | T06 native IFP available |
T06 selection_import_t06 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -22.6379 | -0.966783 | 18 | 4 | Pose |
| OHD_Leishmania_313 | T03 native IFP available |
T03 selection_import_t03 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -36.1292 | -0.617299 | 22 | 3 | Pose |
| OHD_MAC_7 | T07 native IFP available |
T07 selection_import_t07 |
0.883 | 1.000 | 0.667 | native_similarity | final_rank_score | -34.7747 | -1.59413 | 20 | 10 | Pose |
| OHD_MAC_7 | T05 native IFP available |
T05 selection_import_t05 |
0.860 | 1.000 | 0.600 | native_similarity | final_rank_score | -24.183 | -1.07531 | 16 | 8 | Pose |
| OHD_MAC_7 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -21.6728 | -0.776058 | 15 | 5 | Pose |
| OHD_Leishmania_319 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -18.7766 | -0.759976 | 15 | 5 | Pose |
| OHD_MAC_7 | T14 native IFP available |
T14 selection_import_t14 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -16.9858 | -0.821899 | 13 | 6 | Pose |
| OHD_Leishmania_313 | T01 native IFP available |
T01 selection_import_t01 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -24.108 | -0.584228 | 18 | 6 | Pose |
| OHD_Leishmania_31 | T19 native IFP available |
T19 selection_import_t19 |
0.732 | 1.000 | 0.234 | native_similarity | final_rank_score | -31.7166 | -1.08217 | 21 | 3 | Pose |