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 | T02 | T03 | T04 | T05 | T07 | T09 | T10 | T11 | T12 | T13 | T14 | T17 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z20255081 | 0.943 | 0.841 | 15 | 0.84 | 0.78 | 0.80 | 0.86 | 0.84 | 0.76 | 0.92 | 0.89 | 0.94 | 0.88 | 0.75 | 0.79 | 0.82 | 0.83 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z20255081 | T12 native IFP available |
T12 selection_import_t12 |
0.943 | 1.000 | 0.836 | native_similarity | final_rank_score | -29.8157 | -1.15443 | 17 | 14 | Pose |
| Z20255081 | T10 native IFP available |
T10 selection_import_t10 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -20.4087 | -0.857475 | 15 | 13 | Pose |
| Z20255081 | T21 native IFP available |
T21 selection_import_t21 |
0.896 | 1.000 | 0.704 | native_similarity | final_rank_score | -21.9132 | -0.886151 | 18 | 8 | Pose |
| Z20255081 | T11 native IFP available |
T11 selection_import_t11 |
0.885 | 1.000 | 0.672 | native_similarity | final_rank_score | -21.2615 | -0.833689 | 15 | 10 | Pose |
| Z20255081 | T13 native IFP available |
T13 selection_import_t13 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -24.0255 | -0.944403 | 19 | 6 | Pose |
| Z20255081 | T05 native IFP available |
T05 selection_import_t05 |
0.863 | 1.000 | 0.610 | native_similarity | final_rank_score | -27.5305 | -0.97422 | 15 | 8 | Pose |
| Z20255081 | T02 native IFP available |
T02 selection_import_t02 |
0.845 | 1.000 | 0.557 | native_similarity | final_rank_score | -25.5218 | -0.989236 | 21 | 1 | Pose |
| Z20255081 | T07 native IFP available |
T07 selection_import_t07 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -34.8331 | -1.19533 | 17 | 9 | Pose |
| Z20255081 | T20 native IFP available |
T20 selection_import_t20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -17.4537 | -0.65996 | 10 | 6 | Pose |
| Z20255081 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -19.9579 | -0.707052 | 16 | 8 | Pose |
| Z20255081 | T04 native IFP available |
T04 selection_import_t04 |
0.800 | 1.000 | 0.429 | native_similarity | final_rank_score | -24.243 | -0.839972 | 13 | 2 | Pose |
| Z20255081 | T17 native IFP available |
T17 selection_import_t17 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -22.0828 | -0.896028 | 18 | 6 | Pose |
| Z20255081 | T03 native IFP available |
T03 selection_import_t03 |
0.784 | 1.000 | 0.384 | native_similarity | final_rank_score | -22.7906 | -0.986403 | 13 | 5 | Pose |
| Z20255081 | T09 native IFP available |
T09 selection_import_t09 |
0.756 | 1.000 | 0.303 | native_similarity | final_rank_score | -23.8867 | -0.894601 | 14 | 4 | Pose |
| Z20255081 | T14 native IFP available |
T14 selection_import_t14 |
0.750 | 1.000 | 0.284 | native_similarity | final_rank_score | -18.2749 | -0.781192 | 14 | 8 | Pose |