2 compounds in matrix
3 best compound-target hits listed
3 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 | T08 | T14 | T20 |
|---|---|---|---|---|---|---|
| OHD_TC2_10 | 0.809 | 0.801 | 2 | 0.81 | 0.79 | |
| OHD_TC2_10 | 0.805 | 0.805 | 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_10 | T08 native IFP available |
T08 selection_import_t08 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -28.1922 | -1.17369 | 19 | 2 | Pose |
| OHD_TC2_10 | T20 native IFP available |
T20 selection_import_t20 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -19.9413 | -0.746311 | 9 | 3 | Pose |
| OHD_TC2_10 | T14 native IFP available |
T14 selection_import_t14 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -20.0139 | -0.820335 | 10 | 7 | Pose |