1 compounds in matrix
6 best compound-target hits listed
6 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 | T06 | T11 | T15 | T16 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|
| OHD_MV-35 | 0.926 | 0.848 | 6 | 0.91 | 0.78 | 0.88 | 0.82 | 0.78 | 0.93 |
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_MV-35 | T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.789 | native_similarity | final_rank_score | -24.2463 | -0.900967 | 16 | 8 | Pose |
| OHD_MV-35 | T06 native IFP available |
T06 selection_import_t06 |
0.906 | 1.000 | 0.732 | native_similarity | final_rank_score | -26.8124 | -1.06904 | 18 | 5 | Pose |
| OHD_MV-35 | T15 native IFP available |
T15 selection_import_t15 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -24.2669 | -0.898434 | 15 | 7 | Pose |
| OHD_MV-35 | T16 native IFP available |
T16 selection_import_t16 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -27.1107 | -0.997333 | 15 | 9 | Pose |
| OHD_MV-35 | T11 native IFP available |
T11 selection_import_t11 |
0.782 | 1.000 | 0.378 | native_similarity | final_rank_score | -22.7479 | -0.92317 | 21 | 1 | Pose |
| OHD_MV-35 | T19 native IFP available |
T19 selection_import_t19 |
0.775 | 1.000 | 0.358 | native_similarity | final_rank_score | -32.4271 | -1.17946 | 15 | 9 | Pose |