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 | T02 | T05 | T08 | T10 | T12 | T13 | T15 | T17 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_54 | 0.946 | 0.853 | 5 | 0.84 | 0.84 | 0.84 | 0.95 | 0.80 | |||
| OHD_MAC_54 | 0.905 | 0.862 | 3 | 0.90 | 0.87 | 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_MAC_54 | T12 native IFP available |
T12 selection_import_t12 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -24.0027 | -0.989348 | 17 | 10 | Pose |
| OHD_MAC_54 | T10 native IFP available |
T10 selection_import_t10 |
0.905 | 1.000 | 0.728 | native_similarity | final_rank_score | -10.1527 | -0.822155 | 21 | 12 | Pose |
| OHD_MAC_54 | T13 native IFP available |
T13 selection_import_t13 |
0.866 | 1.000 | 0.618 | native_similarity | final_rank_score | -27.6817 | -0.894293 | 24 | 15 | Pose |
| OHD_MAC_54 | T08 native IFP available |
T08 selection_import_t08 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -29.5823 | -1.12452 | 18 | 8 | Pose |
| OHD_MAC_54 | T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -18.4097 | -0.798659 | 20 | 8 | Pose |
| OHD_MAC_54 | T05 native IFP available |
T05 selection_import_t05 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -29.7145 | -1.05516 | 21 | 10 | Pose |
| OHD_MAC_54 | T17 native IFP available |
T17 selection_import_t17 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -12.2388 | -0.73689 | 21 | 8 | Pose |
| OHD_MAC_54 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -12.9055 | -0.72724 | 18 | 3 | Pose |