2 compounds in matrix
14 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.
| Compound | Best | Mean | Targets | T02 | T03 | T06 | T07 | T09 | T10 | T11 | T12 | T15 | T16 | T17 | T18 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_25 | 0.923 | 0.839 | 8 | 0.85 | 0.81 | 0.81 | 0.84 | 0.92 | 0.75 | 0.81 | 0.91 | |||||
| KB_chagas_132 | 0.844 | 0.808 | 6 | 0.84 | 0.78 | 0.78 | 0.84 | 0.80 | 0.81 |
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_HAT_25 | T12 native IFP available |
T12 selection_import_t12 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -27.6382 | -0.893126 | 20 | 10 | Pose |
| KB_HAT_25 | T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -21.8142 | -0.731769 | 17 | 8 | Pose |
| KB_HAT_25 | T06 native IFP available |
T06 selection_import_t06 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -21.0618 | -0.757482 | 22 | 2 | Pose |
| KB_chagas_132 | T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -25.0845 | -0.774875 | 19 | 3 | Pose |
| KB_HAT_25 | T10 native IFP available |
T10 selection_import_t10 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -23.8078 | -0.795677 | 16 | 8 | Pose |
| KB_chagas_132 | T11 native IFP available |
T11 selection_import_t11 |
0.836 | 1.000 | 0.533 | native_similarity | final_rank_score | -24.0613 | -0.737044 | 18 | 2 | Pose |
| KB_HAT_25 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -23.4535 | -0.751934 | 14 | 3 | Pose |
| KB_HAT_25 | T07 native IFP available |
T07 selection_import_t07 |
0.812 | 1.000 | 0.462 | native_similarity | final_rank_score | -27.5642 | -0.88415 | 16 | 3 | Pose |
| KB_chagas_132 | T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -23.8607 | -0.711682 | 17 | 3 | Pose |
| KB_HAT_25 | T09 native IFP available |
T09 selection_import_t09 |
0.805 | 1.000 | 0.444 | native_similarity | final_rank_score | -28.3157 | -0.925503 | 17 | 6 | Pose |
| KB_chagas_132 | T15 native IFP available |
T15 selection_import_t15 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -23.591 | -0.696503 | 18 | 1 | Pose |
| KB_chagas_132 | T09 native IFP available |
T09 selection_import_t09 |
0.782 | 1.000 | 0.376 | native_similarity | final_rank_score | -27.5234 | -0.888646 | 16 | 3 | Pose |
| KB_chagas_132 | T03 native IFP available |
T03 selection_import_t03 |
0.780 | 1.000 | 0.370 | native_similarity | final_rank_score | -29.5071 | -0.876029 | 15 | 4 | Pose |
| KB_HAT_25 | T17 native IFP available |
T17 selection_import_t17 |
0.754 | 1.000 | 0.297 | native_similarity | final_rank_score | -24.4817 | -0.768661 | 18 | 6 | Pose |