3 compounds in matrix
3 best compound-target hits listed
3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56773904 [H]Oc1c([C@H](c2ccccc2)N([H])c2cccc[n+]2[H])ccc2cccnc12 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -22.3138 | -0.936781 | 14 | 5 | Pose |
| Z56773904 [H]N(c1cccc[n+]1[H])[C@H](c1ccccc1)c1ccc2cccnc2c1O |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -17.1356 | -0.701152 | 12 | 2 | Pose |
| Z56773904 [H]Oc1c([C@@H](c2ccccc2)N([H])c2ccccn2)ccc2cccnc12 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.703 | 1.000 | 0.151 | native_similarity | final_rank_score | -30.5298 | -1.22636 | 18 | 4 | Pose |