3 compounds in matrix
3 best compound-target hits listed
1 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 |
|---|---|---|---|---|
|
ulfkktlib_3501
[H]N(/N=C/c1ccccc1)c1ccc(Cl)nn1
|
0.847 | 0.847 | 1 | 0.85 |
|
ulfkktlib_350
[H][N+]([H])([H])CC[C@@H]1C=NN(C2CCCCC2)C1=O
|
0.834 | 0.834 | 1 | 0.83 |
|
ulfkktlib_3504
[H]O/N=C/N([H])c1nnc(C)c(C)n1
|
0.800 | 0.800 | 1 | 0.80 |
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_3501 [H]N(/N=C/c1ccccc1)c1ccc(Cl)nn1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -27.9571 | -1.75357 | 12 | 3 | Pose |
| ulfkktlib_350 [H][N+]([H])([H])CC[C@@H]1C=NN(C2CCCCC2)C1=O |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -15.6893 | -1.33084 | 11 | 4 | Pose |
| ulfkktlib_3504 [H]O/N=C/N([H])c1nnc(C)c(C)n1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.800 | 1.000 | 0.428 | native_similarity | final_rank_score | -20.9466 | -2.14809 | 10 | 2 | Pose |