2 compounds in matrix
11 best compound-target hits listed
11 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC287 | T10 native IFP available |
T10 selection_import_t10 |
0.960 | 1.000 | 0.887 | native_similarity | final_rank_score | -25.7697 | -1.8538 | 18 | 14 | Pose |
| TC287 | T21 native IFP available |
T21 selection_import_t21 |
0.942 | 1.000 | 0.834 | native_similarity | final_rank_score | -24.4385 | -1.69567 | 14 | 11 | Pose |
| TC287 | T07 native IFP available |
T07 selection_import_t07 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -28.0856 | -1.90731 | 14 | 6 | Pose |
| TC287 | T09 native IFP available |
T09 selection_import_t09 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -23.9391 | -1.65348 | 15 | 9 | Pose |
| TC287 | T04 native IFP available |
T04 selection_import_t04 |
0.821 | 1.000 | 0.488 | native_similarity | final_rank_score | -27.0217 | -1.85909 | 10 | 5 | Pose |
| TC287 | T20 native IFP available |
T20 selection_import_t20 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -17.6237 | -1.12148 | 9 | 6 | Pose |
| TC287 | T05 native IFP available |
T05 selection_import_t05 |
0.784 | 1.000 | 0.384 | native_similarity | final_rank_score | -32.3055 | -2.05461 | 11 | 10 | Pose |
| TC287 | T03 native IFP available |
T03 selection_import_t03 |
0.762 | 1.000 | 0.319 | native_similarity | final_rank_score | -26.7391 | -1.715 | 11 | 9 | Pose |
| TC287 | T22 native IFP available |
T22 selection_import_t22 |
0.759 | 1.000 | 0.312 | native_similarity | final_rank_score | -29.6982 | -1.85546 | 17 | 13 | Pose |
| TC287 | T15 native IFP available |
T15 selection_import_t15 |
0.743 | 1.000 | 0.265 | native_similarity | final_rank_score | -23.0442 | -1.49117 | 12 | 7 | Pose |
| TC287 | T17 native IFP available |
T17 selection_import_t17 |
0.709 | 1.000 | 0.170 | native_similarity | final_rank_score | -24.4615 | -1.32219 | 15 | 9 | Pose |