2 compounds in matrix
13 best compound-target hits listed
13 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC288 | T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -29.2219 | -1.09409 | 15 | 13 | Pose |
| TC288 | T10 native IFP available |
T10 selection_import_t10 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -23.9679 | -0.98822 | 18 | 11 | Pose |
| TC288 | T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -22.9683 | -0.991925 | 16 | 9 | Pose |
| TC288 | T20 native IFP available |
T20 selection_import_t20 |
0.884 | 1.000 | 0.669 | native_similarity | final_rank_score | -16.8303 | -0.650588 | 8 | 9 | Pose |
| TC288 | T02 native IFP available |
T02 selection_import_t02 |
0.846 | 1.000 | 0.560 | native_similarity | final_rank_score | -21.6363 | -0.872809 | 15 | 3 | Pose |
| TC288 | T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.553 | native_similarity | final_rank_score | -22.7766 | -0.942304 | 18 | 4 | Pose |
| TC288 | T07 native IFP available |
T07 selection_import_t07 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -29.8084 | -1.15972 | 11 | 9 | Pose |
| TC288 | T15 native IFP available |
T15 selection_import_t15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -22.735 | -0.869801 | 15 | 5 | Pose |
| TC288 | T14 native IFP available |
T14 selection_import_t14 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -19.7092 | -0.877709 | 10 | 8 | Pose |
| TC288 | T03 native IFP available |
T03 selection_import_t03 |
0.796 | 1.000 | 0.416 | native_similarity | final_rank_score | -23.3822 | -0.981241 | 14 | 6 | Pose |
| TC288 | T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -26.0553 | -0.985093 | 17 | 4 | Pose |
| TC288 | T18 native IFP available |
T18 selection_import_t18 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -17.1299 | -0.721223 | 16 | 8 | Pose |
| TC288 | T17 native IFP available |
T17 selection_import_t17 |
0.758 | 1.000 | 0.308 | native_similarity | final_rank_score | -20.3889 | -0.855509 | 16 | 5 | Pose |