2 compounds in matrix
7 best compound-target hits listed
7 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 | T11 | T12 | T15 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|
| KB_Leish_189 | 0.901 | 0.836 | 5 | 0.82 | 0.81 | 0.90 | 0.77 | 0.88 | ||
| KB_Leish_189 | 0.844 | 0.815 | 2 | 0.84 | 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_Leish_189 | T12 native IFP available |
T12 selection_import_t12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -18.2901 | -0.837875 | 18 | 10 | Pose |
| KB_Leish_189 | T21 native IFP available |
T21 selection_import_t21 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -28.1336 | -0.76195 | 18 | 7 | Pose |
| KB_Leish_189 | T11 native IFP available |
T11 selection_import_t11 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -22.6263 | -0.76176 | 20 | 2 | Pose |
| KB_Leish_189 | T01 native IFP available |
T01 selection_import_t01 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -25.237 | -0.852145 | 20 | 3 | Pose |
| KB_Leish_189 | T02 native IFP available |
T02 selection_import_t02 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -22.3193 | -0.831072 | 18 | 2 | Pose |
| KB_Leish_189 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -19.7786 | -0.748918 | 16 | 4 | Pose |
| KB_Leish_189 | T20 native IFP available |
T20 selection_import_t20 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -16.4401 | -0.59713 | 11 | 6 | Pose |