1 compounds in matrix
6 best compound-target hits listed
6 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 | T11 | T15 | T18 | T19 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|
| Z30000990 | 0.871 | 0.821 | 6 | 0.85 | 0.82 | 0.82 | 0.72 | 0.83 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30000990 | T22 native IFP available |
T22 selection_import_t22 |
0.871 | 1.000 | 0.632 | native_similarity | final_rank_score | -33.5948 | -0.9198 | 19 | 10 | Pose |
| Z30000990 | T11 native IFP available |
T11 selection_import_t11 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -24.401 | -0.738563 | 13 | 3 | Pose |
| Z30000990 | T20 native IFP available |
T20 selection_import_t20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -18.2226 | -0.613518 | 14 | 5 | Pose |
| Z30000990 | T15 native IFP available |
T15 selection_import_t15 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -24.202 | -0.676873 | 16 | 4 | Pose |
| Z30000990 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -24.6017 | -0.609177 | 16 | 5 | Pose |
| Z30000990 | T19 native IFP available |
T19 selection_import_t19 |
0.723 | 1.000 | 0.209 | native_similarity | final_rank_score | -30.3095 | -0.98789 | 22 | 5 | Pose |