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 | T03 | T09 |
|---|---|---|---|---|---|
|
TC552
[H]N(Cc1cn([H])c2c1ccc(N([H])C1CC1)[n+]2[H])C(=O)c1cncc(C(=O)OC)n1
|
0.885 | 0.878 | 2 | 0.88 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC552 [H]N(Cc1cn([H])c2c1ccc(N([H])C1CC1)[n+]2[H])C(=O)c1cncc(C(=O)OC)n1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.885 | 1.000 | 0.671 | native_similarity | final_rank_score | -23.734 | -0.947228 | 20 | 6 | Pose |
| TC552 [H]N(Cc1cn([H])c2c1ccc(N([H])C1CC1)[n+]2[H])C(=O)c1cncc(C(=O)OC)n1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.872 | 1.000 | 0.633 | native_similarity | final_rank_score | -16.1562 | -1.06213 | 17 | 7 | Pose |