1 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 | T08 | T11 | T18 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|
| GemmaOHDUnisi_38 | 0.942 | 0.835 | 5 | 0.81 | 0.79 | 0.82 | 0.94 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GemmaOHDUnisi_38 | T21 native IFP available |
T21 selection_import_t21 |
0.942 | 1.000 | 0.834 | native_similarity | final_rank_score | -13.4768 | -0.910424 | 14 | 8 | Pose |
| GemmaOHDUnisi_38 | T18 native IFP available |
T18 selection_import_t18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -18.51 | -0.896093 | 17 | 4 | Pose |
| GemmaOHDUnisi_38 | T22 native IFP available |
T22 selection_import_t22 |
0.814 | 1.000 | 0.468 | native_similarity | final_rank_score | -24.8121 | -1.12272 | 18 | 10 | Pose |
| GemmaOHDUnisi_38 | T08 native IFP available |
T08 selection_import_t08 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -32.9059 | -1.32071 | 14 | 6 | Pose |
| GemmaOHDUnisi_38 | T11 native IFP available |
T11 selection_import_t11 |
0.793 | 1.000 | 0.409 | native_similarity | final_rank_score | -23.6271 | -0.956451 | 17 | 4 | Pose |