1 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 | T06 | T07 | T09 | T11 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z277540138 | 0.858 | 0.830 | 7 | 0.81 | 0.84 | 0.85 | 0.77 | 0.86 | 0.84 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z277540138 | T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.594 | native_similarity | final_rank_score | -26.2787 | -0.786607 | 16 | 3 | Pose |
| Z277540138 | T07 native IFP available |
T07 selection_import_t07 |
0.854 | 1.000 | 0.583 | native_similarity | final_rank_score | -35.1703 | -0.915239 | 17 | 5 | Pose |
| Z277540138 | T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -20.134 | -0.578552 | 13 | 7 | Pose |
| Z277540138 | T18 native IFP available |
T18 selection_import_t18 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -21.9094 | -0.670185 | 17 | 6 | Pose |
| Z277540138 | T06 native IFP available |
T06 selection_import_t06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -14.4773 | -0.685703 | 19 | 3 | Pose |
| Z277540138 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -28.5767 | -0.824251 | 19 | 2 | Pose |
| Z277540138 | T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -27.0185 | -0.804653 | 15 | 6 | Pose |