2 compounds in matrix
9 best compound-target hits listed
9 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49718975 [H]Oc1ccc(/C=N\N([H])c2ccc(Cl)nn2)cc1O |
T12 native IFP available |
T12 selection_import_t12 |
0.939 | 1.000 | 0.826 | native_similarity | final_rank_score | -28.9653 | -1.55184 | 17 | 12 | Pose |
| Z49718975 [H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.917 | 1.000 | 0.762 | native_similarity | final_rank_score | -27.014 | -1.50839 | 17 | 14 | Pose |
| Z49718975 [H]Oc1ccc(/C=N\N([H])c2ccc(Cl)nn2)cc1O |
T13 native IFP available |
T13 selection_import_t13 |
0.870 | 1.000 | 0.630 | native_similarity | final_rank_score | -25.7335 | -1.60024 | 20 | 8 | Pose |
| Z49718975 [H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)cc1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -25.3293 | -1.52558 | 15 | 9 | Pose |
| Z49718975 [H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)cc1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.822 | 1.000 | 0.492 | native_similarity | final_rank_score | -19.5077 | -1.05077 | 7 | 8 | Pose |
| Z49718975 [H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)cc1O[H] |
T04 native IFP available |
T04 selection_import_t04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -29.4343 | -1.63432 | 11 | 2 | Pose |
| Z49718975 [H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)cc1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.808 | 1.000 | 0.452 | native_similarity | final_rank_score | -36.1327 | -2.02838 | 11 | 10 | Pose |
| Z49718975 [H]Oc1ccc(/C=N\N([H])c2ccc(Cl)nn2)cc1O |
T05 native IFP available |
T05 selection_import_t05 |
0.798 | 1.000 | 0.422 | native_similarity | final_rank_score | -38.4745 | -2.02521 | 11 | 9 | Pose |
| Z49718975 [H]Oc1ccc(/C=N\N([H])c2ccc(Cl)nn2)cc1O |
T15 native IFP available |
T15 selection_import_t15 |
0.743 | 1.000 | 0.265 | native_similarity | final_rank_score | -20.2563 | -1.36405 | 12 | 5 | Pose |