4 compounds in matrix
12 best compound-target hits listed
12 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 | T02 | T06 | T08 | T09 | T11 | T14 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_54 | 0.894 | 0.834 | 3 | 0.79 | 0.82 | 0.89 | |||||||||
| KB_chagas_54 | 0.891 | 0.816 | 3 | 0.80 | 0.76 | 0.89 | |||||||||
| KB_chagas_54 | 0.872 | 0.832 | 2 | 0.87 | 0.79 | ||||||||||
| KB_chagas_54 | 0.858 | 0.801 | 4 | 0.85 | 0.86 | 0.78 | 0.71 |
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_54 | T20 native IFP available |
T20 selection_import_t20 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -16.0437 | -0.674819 | 12 | 4 | Pose |
| KB_chagas_54 | T22 native IFP available |
T22 selection_import_t22 |
0.891 | 1.000 | 0.688 | native_similarity | final_rank_score | -28.798 | -1.21632 | 22 | 6 | Pose |
| KB_chagas_54 | T09 native IFP available |
T09 selection_import_t09 |
0.872 | 1.000 | 0.634 | native_similarity | final_rank_score | -26.615 | -1.04231 | 19 | 3 | Pose |
| KB_chagas_54 | T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -21.2943 | -0.91343 | 16 | 2 | Pose |
| KB_chagas_54 | T01 native IFP available |
T01 selection_import_t01 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -22.696 | -1.03068 | 17 | 3 | Pose |
| KB_chagas_54 | T06 native IFP available |
T06 selection_import_t06 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -20.2382 | -0.938828 | 19 | 1 | Pose |
| KB_chagas_54 | T08 native IFP available |
T08 selection_import_t08 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -31.3276 | -1.1891 | 13 | 4 | Pose |
| KB_chagas_54 | T18 native IFP available |
T18 selection_import_t18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -18.3847 | -0.742947 | 14 | 1 | Pose |
| KB_chagas_54 | T02 native IFP available |
T02 selection_import_t02 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -25.537 | -1.02585 | 16 | 2 | Pose |
| KB_chagas_54 | T14 native IFP available |
T14 selection_import_t14 |
0.783 | 1.000 | 0.380 | native_similarity | final_rank_score | -20.6475 | -0.825682 | 13 | 3 | Pose |
| KB_chagas_54 | T17 native IFP available |
T17 selection_import_t17 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -16.6469 | -0.839296 | 15 | 3 | Pose |
| KB_chagas_54 | T16 native IFP available |
T16 selection_import_t16 |
0.713 | 1.000 | 0.180 | native_similarity | final_rank_score | -21.2058 | -0.824231 | 12 | 4 | Pose |