2 compounds in matrix
4 best compound-target hits listed
4 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 | T11 | T14 | T17 | T18 |
|---|---|---|---|---|---|---|---|
| OHD_TC2_35 | 0.833 | 0.793 | 3 | 0.83 | 0.79 | 0.76 | |
| OHD_TC2_35 | 0.809 | 0.809 | 1 | 0.81 |
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_TC2_35 | T11 native IFP available |
T11 selection_import_t11 |
0.833 | 1.000 | 0.523 | native_similarity | final_rank_score | -23.392 | -0.787138 | 19 | 2 | Pose |
| OHD_TC2_35 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -23.1808 | -0.806263 | 15 | 3 | Pose |
| OHD_TC2_35 | T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.390 | native_similarity | final_rank_score | -21.3992 | -0.748369 | 18 | 2 | Pose |
| OHD_TC2_35 | T17 native IFP available |
T17 selection_import_t17 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -23.4285 | -0.793266 | 16 | 2 | Pose |