2 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.
| Compound | Best | Mean | Targets | T06 | T15 | T16 |
|---|---|---|---|---|---|---|
|
ulfkktlib_2878
[H]N(C(=O)c1ccccc1)[C@@H](C(=O)N([H])N([H])[H])c1c2ccccc2cc[n+]1[H]
|
0.805 | 0.783 | 2 | 0.81 | 0.76 | |
|
ulfkktlib_2878
[H]N(C(=O)c1ccccc1)[C@H](C(=O)N([H])N([H])[H])c1nccc2ccccc12
|
0.774 | 0.774 | 1 | 0.77 |
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_2878 [H]N(C(=O)c1ccccc1)[C@@H](C(=O)N([H])N([H])[H])c1c2ccccc2cc[n+]1[H] |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -20.1812 | -0.92543 | 16 | 1 | Pose |
| ulfkktlib_2878 [H]N(C(=O)c1ccccc1)[C@H](C(=O)N([H])N([H])[H])c1nccc2ccccc12 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -25.4055 | -1.07619 | 14 | 5 | Pose |
| ulfkktlib_2878 [H]N(C(=O)c1ccccc1)[C@@H](C(=O)N([H])N([H])[H])c1c2ccccc2cc[n+]1[H] |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -22.5233 | -0.935883 | 15 | 4 | Pose |