2 compounds in matrix
12 best compound-target hits listed
12 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 | T03 | T04 | T05 | T06 | T07 | T08 | T09 | T11 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_Leishmania_132 | 0.924 | 0.864 | 7 | 0.89 | 0.88 | 0.92 | 0.88 | 0.92 | 0.77 | 0.79 | |||||
| OHD_Leishmania_132 | 0.920 | 0.892 | 5 | 0.86 | 0.88 | 0.92 | 0.90 | 0.89 |
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_132 | T08 native IFP available |
T08 selection_import_t08 |
0.924 | 1.000 | 0.784 | native_similarity | final_rank_score | -32.336 | -1.19097 | 19 | 10 | Pose |
| OHD_Leishmania_132 | T05 native IFP available |
T05 selection_import_t05 |
0.920 | 1.000 | 0.772 | native_similarity | final_rank_score | -29.2173 | -0.984453 | 15 | 6 | Pose |
| OHD_Leishmania_132 | T06 native IFP available |
T06 selection_import_t06 |
0.920 | 1.000 | 0.770 | native_similarity | final_rank_score | -22.2293 | -0.921446 | 22 | 4 | Pose |
| OHD_Leishmania_132 | T09 native IFP available |
T09 selection_import_t09 |
0.904 | 1.000 | 0.726 | native_similarity | final_rank_score | -25.3309 | -0.841465 | 20 | 12 | Pose |
| OHD_Leishmania_132 | T11 native IFP available |
T11 selection_import_t11 |
0.894 | 1.000 | 0.698 | native_similarity | final_rank_score | -20.5016 | -0.84101 | 15 | 5 | Pose |
| OHD_Leishmania_132 | T01 native IFP available |
T01 selection_import_t01 |
0.892 | 1.000 | 0.690 | native_similarity | final_rank_score | -25.9703 | -0.967008 | 20 | 6 | Pose |
| OHD_Leishmania_132 | T04 native IFP available |
T04 selection_import_t04 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -39.5123 | -1.25498 | 13 | 6 | Pose |
| OHD_Leishmania_132 | T07 native IFP available |
T07 selection_import_t07 |
0.882 | 1.000 | 0.662 | native_similarity | final_rank_score | -35.3749 | -1.24222 | 18 | 9 | Pose |
| OHD_Leishmania_132 | T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.646 | native_similarity | final_rank_score | -24.0781 | -0.826482 | 20 | 4 | Pose |
| OHD_Leishmania_132 | T03 native IFP available |
T03 selection_import_t03 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -26.6043 | -0.880345 | 19 | 9 | Pose |
| OHD_Leishmania_132 | T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -17.744 | -0.660123 | 12 | 8 | Pose |
| OHD_Leishmania_132 | T18 native IFP available |
T18 selection_import_t18 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -21.1619 | -0.718477 | 16 | 6 | Pose |