3 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 | T05 | T06 | T19 |
|---|---|---|---|---|---|---|
| OHD_DCM_2 | 0.838 | 0.838 | 1 | 0.84 | ||
| OHD_DCM_29 | 0.790 | 0.790 | 1 | 0.79 | ||
| OHD_DCM_2 | 0.743 | 0.743 | 1 | 0.74 |
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_DCM_2 | T05 native IFP available |
T05 selection_import_t05 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -27.7269 | -1.18568 | 13 | 6 | Pose |
| OHD_DCM_29 | T06 native IFP available |
T06 selection_import_t06 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -22.5402 | -1.46285 | 12 | 3 | Pose |
| OHD_DCM_2 | T19 native IFP available |
T19 selection_import_t19 |
0.743 | 1.000 | 0.265 | native_similarity | final_rank_score | -31.5833 | -1.30949 | 18 | 4 | Pose |