2 compounds in matrix
9 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 | T02 | T08 | T09 | T10 | T13 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_47 | 0.940 | 0.875 | 7 | 0.87 | 0.86 | 0.88 | 0.94 | 0.88 | 0.85 | 0.84 | ||
| OHD_MAC_47 | 0.863 | 0.826 | 2 | 0.86 | 0.79 |
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_47 | T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -17.001 | -0.761521 | 17 | 13 | Pose |
| OHD_MAC_47 | T13 native IFP available |
T13 selection_import_t13 |
0.885 | 1.000 | 0.670 | native_similarity | final_rank_score | -25.0991 | -0.895866 | 23 | 15 | Pose |
| OHD_MAC_47 | T09 native IFP available |
T09 selection_import_t09 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -19.7888 | -0.78016 | 22 | 7 | Pose |
| OHD_MAC_47 | T01 native IFP available |
T01 selection_import_t01 |
0.869 | 1.000 | 0.624 | native_similarity | final_rank_score | -17.3765 | -0.764614 | 22 | 9 | Pose |
| OHD_MAC_47 | T08 native IFP available |
T08 selection_import_t08 |
0.863 | 1.000 | 0.607 | native_similarity | final_rank_score | -29.1435 | -1.01414 | 20 | 10 | Pose |
| OHD_MAC_47 | T02 native IFP available |
T02 selection_import_t02 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -18.675 | -0.808417 | 20 | 5 | Pose |
| OHD_MAC_47 | T17 native IFP available |
T17 selection_import_t17 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -19.1927 | -0.669199 | 21 | 12 | Pose |
| OHD_MAC_47 | T18 native IFP available |
T18 selection_import_t18 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -19.7646 | -0.643558 | 17 | 4 | Pose |
| OHD_MAC_47 | T16 native IFP available |
T16 selection_import_t16 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -10.0416 | -0.704927 | 18 | 8 | Pose |