3 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 | T01 | T03 | T05 | T09 | T12 | T16 | T18 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_102 | 0.914 | 0.877 | 3 | 0.83 | 0.89 | 0.91 | |||||
| KB_chagas_102 | 0.879 | 0.805 | 2 | 0.88 | 0.73 | ||||||
| KB_chagas_102 | 0.866 | 0.838 | 3 | 0.85 | 0.87 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_102 | T22 native IFP available |
T22 selection_import_t22 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -23.416 | -0.989995 | 20 | 7 | Pose |
| KB_chagas_102 | T12 native IFP available |
T12 selection_import_t12 |
0.892 | 1.000 | 0.693 | native_similarity | final_rank_score | -26.8047 | -0.971207 | 18 | 10 | Pose |
| KB_chagas_102 | T03 native IFP available |
T03 selection_import_t03 |
0.879 | 1.000 | 0.655 | native_similarity | final_rank_score | -27.3572 | -0.916478 | 17 | 3 | Pose |
| KB_chagas_102 | T09 native IFP available |
T09 selection_import_t09 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -26.5433 | -0.840085 | 17 | 2 | Pose |
| KB_chagas_102 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -22.3451 | -0.841017 | 19 | 1 | Pose |
| KB_chagas_102 | T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.501 | native_similarity | final_rank_score | -22.9432 | -1.02684 | 16 | 5 | Pose |
| KB_chagas_102 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -21.3409 | -0.671499 | 14 | 5 | Pose |
| KB_chagas_102 | T16 native IFP available |
T16 selection_import_t16 |
0.731 | 1.000 | 0.230 | native_similarity | final_rank_score | -25.521 | -0.74326 | 12 | 3 | Pose |