1 compounds in matrix
7 best compound-target hits listed
7 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 | T11 | T13 | T18 | T19 |
|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_45 | 0.892 | 0.816 | 7 | 0.83 | 0.84 | 0.82 | 0.83 | 0.89 | 0.79 | 0.72 |
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_45 | T13 native IFP available |
T13 selection_import_t13 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -27.2416 | -1.05431 | 21 | 10 | Pose |
| OHD_MAC_45 | T05 native IFP available |
T05 selection_import_t05 |
0.836 | 1.000 | 0.532 | native_similarity | final_rank_score | -27.3027 | -1.1341 | 13 | 11 | Pose |
| OHD_MAC_45 | T02 native IFP available |
T02 selection_import_t02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -25.4386 | -0.979152 | 17 | 6 | Pose |
| OHD_MAC_45 | T11 native IFP available |
T11 selection_import_t11 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -18.6405 | -0.923079 | 18 | 5 | Pose |
| OHD_MAC_45 | T08 native IFP available |
T08 selection_import_t08 |
0.817 | 1.000 | 0.477 | native_similarity | final_rank_score | -33.8344 | -1.25598 | 16 | 7 | Pose |
| OHD_MAC_45 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -4.318 | -0.774243 | 14 | 4 | Pose |
| OHD_MAC_45 | T19 native IFP available |
T19 selection_import_t19 |
0.718 | 1.000 | 0.193 | native_similarity | final_rank_score | -31.7065 | -1.18517 | 18 | 7 | Pose |