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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC179 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)c5ncc(-c6ccccc6)o5)[C@@]4(C)CC[C@@H]32)C1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.972 | 1.000 | 0.920 | native_similarity | final_rank_score | -18.7723 | -0.541979 | 10 | 3 | Pose |
| TC179 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)c5ncc(-c6ccccc6)o5)[C@@]4(C)CC[C@@H]32)C1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -22.6722 | -0.787173 | 17 | 2 | Pose |
| TC179 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](C(=O)c5ncc(-c6ccccc6)o5)[C@@]4(C)CC[C@@H]32)C1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -19.1137 | -0.639268 | 15 | 3 | Pose |