1 compounds in matrix
15 best compound-target hits listed
15 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 | T03 | T05 | T09 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GemmaOHDUnisi_41 | 0.883 | 0.809 | 15 | 0.79 | 0.83 | 0.76 | 0.88 | 0.88 | 0.77 | 0.79 | 0.80 | 0.82 | 0.78 | 0.82 | 0.72 | 0.78 | 0.86 | 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_41 | T12 native IFP available |
T12 selection_import_t12 |
0.883 | 1.000 | 0.667 | native_similarity | final_rank_score | -26.2423 | -0.810312 | 20 | 7 | Pose |
| GemmaOHDUnisi_41 | T11 native IFP available |
T11 selection_import_t11 |
0.877 | 1.000 | 0.649 | native_similarity | final_rank_score | -24.1764 | -0.695149 | 10 | 7 | Pose |
| GemmaOHDUnisi_41 | T21 native IFP available |
T21 selection_import_t21 |
0.865 | 1.000 | 0.614 | native_similarity | final_rank_score | -27.9819 | -0.751309 | 17 | 5 | Pose |
| GemmaOHDUnisi_41 | T22 native IFP available |
T22 selection_import_t22 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -33.7094 | -0.940685 | 24 | 11 | Pose |
| GemmaOHDUnisi_41 | T05 native IFP available |
T05 selection_import_t05 |
0.826 | 1.000 | 0.503 | native_similarity | final_rank_score | -29.8668 | -0.837854 | 13 | 7 | Pose |
| GemmaOHDUnisi_41 | T18 native IFP available |
T18 selection_import_t18 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -15.5491 | -0.595751 | 17 | 3 | Pose |
| GemmaOHDUnisi_41 | T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -23.4933 | -0.65678 | 16 | 3 | Pose |
| GemmaOHDUnisi_41 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -25.2904 | -0.836742 | 18 | 4 | Pose |
| GemmaOHDUnisi_41 | T03 native IFP available |
T03 selection_import_t03 |
0.790 | 1.000 | 0.401 | native_similarity | final_rank_score | -26.102 | -0.841444 | 16 | 8 | Pose |
| GemmaOHDUnisi_41 | T14 native IFP available |
T14 selection_import_t14 |
0.785 | 1.000 | 0.387 | native_similarity | final_rank_score | -19.3542 | -0.632747 | 19 | 9 | Pose |
| GemmaOHDUnisi_41 | T17 native IFP available |
T17 selection_import_t17 |
0.781 | 1.000 | 0.375 | native_similarity | final_rank_score | -29.818 | -0.749818 | 21 | 7 | Pose |
| GemmaOHDUnisi_41 | T20 native IFP available |
T20 selection_import_t20 |
0.778 | 1.000 | 0.366 | native_similarity | final_rank_score | -22.5384 | -0.60587 | 15 | 8 | Pose |
| GemmaOHDUnisi_41 | T13 native IFP available |
T13 selection_import_t13 |
0.769 | 1.000 | 0.339 | native_similarity | final_rank_score | -23.6613 | -0.790161 | 20 | 11 | Pose |
| GemmaOHDUnisi_41 | T09 native IFP available |
T09 selection_import_t09 |
0.762 | 1.000 | 0.320 | native_similarity | final_rank_score | -29.6374 | -0.819328 | 17 | 5 | Pose |
| GemmaOHDUnisi_41 | T19 native IFP available |
T19 selection_import_t19 |
0.723 | 1.000 | 0.209 | native_similarity | final_rank_score | -31.9318 | -0.974129 | 22 | 5 | Pose |