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 | T04 | T07 |
|---|---|---|---|---|---|
|
Z44868759
[H]Oc1ccc(Br)cc1/C=N\Nc1nc2ccccc2n1[H]
|
0.855 | 0.817 | 2 | 0.78 | 0.85 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z44868759 [H]Oc1ccc(Br)cc1/C=N\Nc1nc2ccccc2n1[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -28.2833 | -1.48619 | 14 | 8 | Pose |
| Z44868759 [H]Oc1ccc(Br)cc1/C=N\Nc1nc2ccccc2n1[H] |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -16.5435 | -1.06096 | 10 | 0 | Pose |