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 | T07 | T08 |
|---|---|---|---|---|---|
|
ulfkktlib_3082
[H]N([H])C(=O)c1cc(-c2ccccc2)oc(=O)c1N([H])C(=O)N([H])[H]
|
0.875 | 0.875 | 2 | 0.87 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ulfkktlib_3082 [H]N([H])C(=O)c1cc(-c2ccccc2)oc(=O)c1N([H])C(=O)N([H])[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -37.3066 | -1.80551 | 12 | 12 | Pose |
| ulfkktlib_3082 [H]N([H])C(=O)c1cc(-c2ccccc2)oc(=O)c1N([H])C(=O)N([H])[H] |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.875 | 1.000 | 0.642 | native_similarity | final_rank_score | -35.3449 | -1.68335 | 12 | 11 | Pose |