1 compounds in matrix
8 best compound-target hits listed
8 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 | T09 | T11 | T14 | T15 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| GemmaOHDUnisi_26 | 0.865 | 0.791 | 8 | 0.81 | 0.78 | 0.78 | 0.77 | 0.79 | 0.74 | 0.79 | 0.86 |
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_26 | T21 native IFP available |
T21 selection_import_t21 |
0.865 | 1.000 | 0.614 | native_similarity | final_rank_score | -25.1848 | -1.04016 | 17 | 7 | Pose |
| GemmaOHDUnisi_26 | T08 native IFP available |
T08 selection_import_t08 |
0.806 | 1.000 | 0.445 | native_similarity | final_rank_score | -33.0227 | -1.23626 | 15 | 6 | Pose |
| GemmaOHDUnisi_26 | T15 native IFP available |
T15 selection_import_t15 |
0.794 | 1.000 | 0.413 | native_similarity | final_rank_score | -22.8681 | -0.888525 | 19 | 7 | Pose |
| GemmaOHDUnisi_26 | T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -16.1268 | -0.838749 | 15 | 5 | Pose |
| GemmaOHDUnisi_26 | T09 native IFP available |
T09 selection_import_t09 |
0.782 | 1.000 | 0.376 | native_similarity | final_rank_score | -27.2467 | -1.14625 | 16 | 9 | Pose |
| GemmaOHDUnisi_26 | T11 native IFP available |
T11 selection_import_t11 |
0.781 | 1.000 | 0.375 | native_similarity | final_rank_score | -21.1922 | -0.921637 | 16 | 4 | Pose |
| GemmaOHDUnisi_26 | T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -11.9956 | -0.848867 | 17 | 10 | Pose |
| GemmaOHDUnisi_26 | T17 native IFP available |
T17 selection_import_t17 |
0.739 | 1.000 | 0.254 | native_similarity | final_rank_score | -15.6987 | -0.813745 | 17 | 9 | Pose |