3 compounds in matrix
5 best compound-target hits listed
5 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 | T08 | T10 | T11 | T17 |
|---|---|---|---|---|---|---|---|---|
| GemmaOHDUnisi_1 | 0.874 | 0.874 | 1 | 0.87 | ||||
| GemmaOHDUnisi_18 | 0.867 | 0.863 | 3 | 0.85 | 0.87 | 0.87 | ||
| GemmaOHDUnisi_13 | 0.837 | 0.837 | 1 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GemmaOHDUnisi_1 | T17 native IFP available |
T17 selection_import_t17 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -14.9398 | -0.737273 | 19 | 9 | Pose |
| GemmaOHDUnisi_18 | T10 native IFP available |
T10 selection_import_t10 |
0.867 | 1.000 | 0.621 | native_similarity | final_rank_score | -24.5916 | -0.943238 | 15 | 8 | Pose |
| GemmaOHDUnisi_18 | T11 native IFP available |
T11 selection_import_t11 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -24.9952 | -0.927259 | 14 | 2 | Pose |
| GemmaOHDUnisi_18 | T06 native IFP available |
T06 selection_import_t06 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -22.422 | -0.918014 | 18 | 4 | Pose |
| GemmaOHDUnisi_13 | T08 native IFP available |
T08 selection_import_t08 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -28.475 | -1.19228 | 19 | 4 | Pose |