2 compounds in matrix
4 best compound-target hits listed
4 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z50074865 [H]Oc1ccccc1/C=N/N=C(\O)CCSc1ccc(C)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.794 | 1.000 | 0.412 | native_similarity | final_rank_score | -21.7744 | -1.0373 | 15 | 2 | Pose |
| Z50074865 [H]Oc1ccccc1/C=N\N([H])C(=O)CCSc1ccc(C)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.762 | 1.000 | 0.319 | native_similarity | final_rank_score | -24.2124 | -1.21182 | 11 | 6 | Pose |
| Z50074865 [H]Oc1ccccc1/C=N\N([H])C(=O)CCSc1ccc(C)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -22.8005 | -0.949103 | 14 | 7 | Pose |
| Z50074865 [H]Oc1ccccc1/C=N/N=C(\O)CCSc1ccc(C)cc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.740 | 1.000 | 0.258 | native_similarity | final_rank_score | -33.3247 | -1.50951 | 17 | 8 | Pose |