2 compounds in matrix
2 best compound-target hits listed
2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC485 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]23CC=C(Cn2cc(C[N+]([H])(C)C)nn2)CO3)C1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.817 | 1.000 | 0.478 | native_similarity | final_rank_score | -25.7598 | -0.71239 | 14 | 1 | Pose |
| TC485 [H]O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]23CC=C(Cn2cc(CN(C)C)nn2)CO3)C1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -23.1238 | -0.648092 | 15 | 3 | Pose |