2 compounds in matrix
3 best compound-target hits listed
3 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC165 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)C#Cc5ccc(OC)cc5C)[C@@]4(C)CC[C@@H]32)C1 |
T21 native IFP available |
T21 selection_import_t21 |
0.926 | 1.000 | 0.789 | native_similarity | final_rank_score | -25.2447 | -0.842645 | 16 | 6 | Pose |
| TC165 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](C(=O)C#Cc5ccc(OC)cc5C)[C@@]4(C)CC[C@@H]32)C1 |
T01 native IFP available |
T01 selection_import_t01 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -27.2054 | -0.777152 | 19 | 6 | Pose |
| TC165 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](C(=O)C#Cc5ccc(OC)cc5C)[C@@]4(C)CC[C@@H]32)C1 |
T02 native IFP available |
T02 selection_import_t02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -27.2115 | -0.776239 | 19 | 5 | Pose |