1 compounds in matrix
9 best compound-target hits listed
9 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 | T09 | T14 | T15 | T16 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_131 | 0.845 | 0.809 | 9 | 0.84 | 0.85 | 0.75 | 0.81 | 0.84 | 0.84 | 0.78 | 0.80 | 0.78 |
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_131 | T03 native IFP available |
T03 selection_import_t03 |
0.845 | 1.000 | 0.558 | native_similarity | final_rank_score | -26.1581 | -0.767192 | 17 | 5 | Pose |
| KB_chagas_131 | T01 native IFP available |
T01 selection_import_t01 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -23.3111 | -0.722597 | 16 | 2 | Pose |
| KB_chagas_131 | T16 native IFP available |
T16 selection_import_t16 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -24.4108 | -0.660805 | 12 | 3 | Pose |
| KB_chagas_131 | T15 native IFP available |
T15 selection_import_t15 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -22.6952 | -0.647167 | 14 | 3 | Pose |
| KB_chagas_131 | T14 native IFP available |
T14 selection_import_t14 |
0.815 | 1.000 | 0.471 | native_similarity | final_rank_score | -18.5069 | -0.597835 | 14 | 5 | Pose |
| KB_chagas_131 | T18 native IFP available |
T18 selection_import_t18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -18.9128 | -0.541334 | 13 | 1 | Pose |
| KB_chagas_131 | T20 native IFP available |
T20 selection_import_t20 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -15.0814 | -0.584592 | 13 | 6 | Pose |
| KB_chagas_131 | T17 native IFP available |
T17 selection_import_t17 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -18.2787 | -0.595212 | 23 | 4 | Pose |
| KB_chagas_131 | T09 native IFP available |
T09 selection_import_t09 |
0.748 | 1.000 | 0.279 | native_similarity | final_rank_score | -25.281 | -0.676871 | 15 | 2 | Pose |