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 | T04 | T07 | T18 |
|---|---|---|---|---|---|---|
|
ulfkktlib_1314
[H]N(CC[C@@H]1C=NN(c2ccc(Cl)nn2)C1=O)C(=O)c1ccccc1
|
0.860 | 0.828 | 2 | 0.86 | 0.80 | |
|
ulfkktlib_1314
[H]N(CCc1cn([H])n(-c2ccc(Cl)nn2)c1=O)C(=O)c1ccccc1
|
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_1314 [H]N(CC[C@@H]1C=NN(c2ccc(Cl)nn2)C1=O)C(=O)c1ccccc1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.860 | 1.000 | 0.599 | native_similarity | final_rank_score | -28.7735 | -1.23806 | 13 | 3 | Pose |
| ulfkktlib_1314 [H]N(CCc1cn([H])n(-c2ccc(Cl)nn2)c1=O)C(=O)c1ccccc1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.838 | 1.000 | 0.536 | native_similarity | final_rank_score | -29.7245 | -1.20494 | 14 | 3 | Pose |
| ulfkktlib_1314 [H]N(CC[C@@H]1C=NN(c2ccc(Cl)nn2)C1=O)C(=O)c1ccccc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -16.775 | -0.812447 | 13 | 3 | Pose |