1 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.
| Compound | Best | Mean | Targets | T18 | T21 |
|---|---|---|---|---|---|
|
TC486
[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(CC4CCCCC4)nn2)CO3)C1
|
0.918 | 0.866 | 2 | 0.81 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC486 [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(CC4CCCCC4)nn2)CO3)C1 |
T21 native IFP available |
T21 selection_import_t21 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -22.3551 | -0.638651 | 16 | 6 | Pose |
| TC486 [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(CC4CCCCC4)nn2)CO3)C1 |
T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -20.3515 | -0.543226 | 14 | 2 | Pose |