2 compounds in matrix
6 best compound-target hits listed
6 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56798284 [H]Oc1c(/C=N/N=C(\O)c2cc(-c3ccc4ccccc4c3)nn2[H])cccc1CC=C |
T11 native IFP available |
T11 selection_import_t11 |
0.895 | 1.000 | 0.701 | native_similarity | final_rank_score | -22.0818 | -0.824135 | 13 | 5 | Pose |
| Z56798284 [H]Oc1c(/C=N\N([H])C(=O)c2cc(-c3ccc4ccccc4c3)nn2[H])cccc1CC=C |
T20 native IFP available |
T20 selection_import_t20 |
0.864 | 1.000 | 0.612 | native_similarity | final_rank_score | -19.3115 | -0.660659 | 13 | 7 | Pose |
| Z56798284 [H]Oc1c(/C=N\N([H])C(=O)c2cc(-c3ccc4ccccc4c3)nn2[H])cccc1CC=C |
T02 native IFP available |
T02 selection_import_t02 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -21.9705 | -0.84408 | 20 | 3 | Pose |
| Z56798284 [H]Oc1c(/C=N\N([H])C(=O)c2cc(-c3ccc4ccccc4c3)nn2[H])cccc1CC=C |
T06 native IFP available |
T06 selection_import_t06 |
0.812 | 1.000 | 0.464 | native_similarity | final_rank_score | -13.244 | -0.83686 | 18 | 3 | Pose |
| Z56798284 [H]Oc1c(/C=N\N([H])C(=O)c2cc(-c3ccc4ccccc4c3)nn2[H])cccc1CC=C |
T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -18.4215 | -0.74441 | 15 | 2 | Pose |
| Z56798284 [H]Oc1c(/C=N\N([H])C(=O)c2cc(-c3ccc4ccccc4c3)nn2[H])cccc1CC=C |
T17 native IFP available |
T17 selection_import_t17 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -19.9896 | -0.756172 | 16 | 9 | Pose |