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 | T20 |
|---|---|---|---|---|---|
|
ulfkktlib_2067
[H]Oc1cccc(N([H])/C=C2/C(=O)OC[C@H]2N([H])C(=O)OCc2ccccc2)c1
|
0.945 | 0.898 | 2 | 0.85 | 0.94 |
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_2067 [H]Oc1cccc(N([H])/C=C2/C(=O)OC[C@H]2N([H])C(=O)OCc2ccccc2)c1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -15.9771 | -0.694609 | 9 | 8 | Pose |
| ulfkktlib_2067 [H]Oc1cccc(N([H])/C=C2/C(=O)OC[C@H]2N([H])C(=O)OCc2ccccc2)c1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -24.2679 | -1.17414 | 15 | 6 | Pose |