2 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 | T06 | T07 |
|---|---|---|---|---|---|
|
ulfkktlib_1304
[H]N(CCc1cc(=O)n(-c2ccc(Cl)cc2)n1[H])C(=O)c1ccccc1
|
0.864 | 0.864 | 1 | 0.86 | |
|
ulfkktlib_1304
[H]Oc1cc(CCN([H])C(=O)c2ccccc2)nn1-c1ccc(Cl)cc1
|
0.838 | 0.838 | 1 | 0.84 |
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_1304 [H]N(CCc1cc(=O)n(-c2ccc(Cl)cc2)n1[H])C(=O)c1ccccc1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.864 | 1.000 | 0.613 | native_similarity | final_rank_score | -28.4109 | -1.20804 | 15 | 3 | Pose |
| ulfkktlib_1304 [H]Oc1cc(CCN([H])C(=O)c2ccccc2)nn1-c1ccc(Cl)cc1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.838 | 1.000 | 0.539 | native_similarity | final_rank_score | -24.4909 | -0.988493 | 19 | 1 | Pose |