2 compounds in matrix
5 best compound-target hits listed
5 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49558975 [H]Oc1ccc(/C=N\N([H])C(=O)c2ccc3c(c2)nc(C)n3CC)c(O[H])c1O[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.894 | 1.000 | 0.696 | native_similarity | final_rank_score | -25.3441 | -1.11963 | 14 | 8 | Pose |
| Z49558975 [H]Oc1ccc(/C=N/N([H])C(=O)c2ccc3c(c2)[n+]([H])c(C)n3CC)c(O[H])c1O[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.873 | 1.000 | 0.638 | native_similarity | final_rank_score | -24.6432 | -0.951518 | 18 | 7 | Pose |
| Z49558975 [H]Oc1ccc(/C=N\N([H])C(=O)c2ccc3c(c2)nc(C)n3CC)c(O[H])c1O[H] |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -17.9625 | -0.851112 | 16 | 4 | Pose |
| Z49558975 [H]Oc1ccc(/C=N\N([H])C(=O)c2ccc3c(c2)nc(C)n3CC)c(O[H])c1O[H] |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -20.1413 | -0.799809 | 10 | 6 | Pose |
| Z49558975 [H]Oc1ccc(/C=N\N([H])C(=O)c2ccc3c(c2)nc(C)n3CC)c(O[H])c1O[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -16.5296 | -0.819026 | 12 | 7 | Pose |