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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC220 [H]OCCOCCSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCN(C)C3 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.927 | 1.000 | 0.793 | native_similarity | final_rank_score | -21.1533 | -0.854144 | 16 | 10 | Pose |
| TC220 [H]OCCOCCSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CC[N@@+]([H])(C)C3 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -16.1623 | -0.664819 | 16 | 1 | Pose |