1 compounds in matrix
4 best compound-target hits listed
4 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 | T04 | T11 | T20 | T22 |
|---|---|---|---|---|---|---|---|
| TC360 | 0.922 | 0.866 | 4 | 0.84 | 0.86 | 0.92 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC360 | T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -18.5845 | -0.683344 | 12 | 5 | Pose |
| TC360 | T11 native IFP available |
T11 selection_import_t11 |
0.859 | 1.000 | 0.597 | native_similarity | final_rank_score | -23.3039 | -0.857702 | 12 | 4 | Pose |
| TC360 | T04 native IFP available |
T04 selection_import_t04 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -21.0402 | -0.937196 | 13 | 3 | Pose |
| TC360 | T22 native IFP available |
T22 selection_import_t22 |
0.841 | 1.000 | 0.547 | native_similarity | final_rank_score | -33.4713 | -1.08199 | 22 | 10 | Pose |