1 compounds in matrix
1 best compound-target hits listed
1 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 |
|---|---|---|---|---|
|
TC362
[H]N([H])c1ccc(CCSC2=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccccc3C2(C)C)cc1
|
0.789 | 0.789 | 1 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC362 [H]N([H])c1ccc(CCSC2=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccccc3C2(C)C)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.789 | 1.000 | 0.398 | native_similarity | final_rank_score | -11.4837 | -0.458089 | 10 | 1 | Pose |