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 | T06 | T07 | T08 | T09 | T12 | T19 |
|---|---|---|---|---|---|---|---|---|---|
| Z184977544 | 0.916 | 0.828 | 6 | 0.79 | 0.81 | 0.79 | 0.91 | 0.92 | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z184977544 | T12 native IFP available |
T12 selection_import_t12 |
0.916 | 1.000 | 0.760 | native_similarity | final_rank_score | -24.9518 | -1.10561 | 20 | 10 | Pose |
| Z184977544 | T09 native IFP available |
T09 selection_import_t09 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -26.4844 | -1.05293 | 18 | 8 | Pose |
| Z184977544 | T07 native IFP available |
T07 selection_import_t07 |
0.807 | 1.000 | 0.448 | native_similarity | final_rank_score | -33.7209 | -1.26056 | 15 | 4 | Pose |
| Z184977544 | T06 native IFP available |
T06 selection_import_t06 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -24.122 | -0.989145 | 15 | 4 | Pose |
| Z184977544 | T08 native IFP available |
T08 selection_import_t08 |
0.790 | 1.000 | 0.399 | native_similarity | final_rank_score | -34.7821 | -1.31713 | 10 | 9 | Pose |
| Z184977544 | T19 native IFP available |
T19 selection_import_t19 |
0.747 | 1.000 | 0.278 | native_similarity | final_rank_score | -36.8733 | -1.29787 | 19 | 10 | Pose |