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 | T05 | T11 | T12 | T15 | T17 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|
| Z32421752 | 0.906 | 0.828 | 7 | 0.83 | 0.85 | 0.91 | 0.79 | 0.79 | 0.77 | 0.86 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z32421752 | T12 native IFP available |
T12 selection_import_t12 |
0.906 | 1.000 | 0.732 | native_similarity | final_rank_score | -25.4634 | -1.17079 | 18 | 13 | Pose |
| Z32421752 | T20 native IFP available |
T20 selection_import_t20 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -15.751 | -0.776521 | 13 | 7 | Pose |
| Z32421752 | T11 native IFP available |
T11 selection_import_t11 |
0.850 | 1.000 | 0.573 | native_similarity | final_rank_score | -22.9763 | -1.0618 | 18 | 7 | Pose |
| Z32421752 | T05 native IFP available |
T05 selection_import_t05 |
0.825 | 1.000 | 0.501 | native_similarity | final_rank_score | -27.7812 | -1.23926 | 16 | 10 | Pose |
| Z32421752 | T15 native IFP available |
T15 selection_import_t15 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -18.4019 | -0.95225 | 15 | 5 | Pose |
| Z32421752 | T17 native IFP available |
T17 selection_import_t17 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -21.8921 | -0.954752 | 19 | 11 | Pose |
| Z32421752 | T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -19.6464 | -0.828226 | 14 | 4 | Pose |