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 | T11 |
|---|---|---|---|---|---|
|
Z32269704
[H]N(C)C(=O)c1ccc(N([H])C(=O)c2c3ccccc3nn2[H])cc1
|
0.880 | 0.834 | 2 | 0.79 | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z32269704 [H]N(C)C(=O)c1ccc(N([H])C(=O)c2c3ccccc3nn2[H])cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -21.9737 | -1.06236 | 15 | 4 | Pose |
| Z32269704 [H]N(C)C(=O)c1ccc(N([H])C(=O)c2c3ccccc3nn2[H])cc1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.787 | 1.000 | 0.392 | native_similarity | final_rank_score | -19.5723 | -1.08429 | 9 | 2 | Pose |