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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK65 [H]Oc1cc(-c2noc(CCCC[C@H]3CCSS3)n2)ccc1O |
T11 native IFP available |
T11 selection_import_t11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -21.6566 | -1.09517 | 17 | 7 | Pose |
| MK65 [H]Oc1cc(-c2noc(CCCC[C@H]3CCSS3)n2)ccc1O |
T10 native IFP available |
T10 selection_import_t10 |
0.882 | 1.000 | 0.664 | native_similarity | final_rank_score | -19.55 | -1.28307 | 14 | 9 | Pose |
| MK65 [H]Oc1ccc(-c2noc(CCCC[C@@H]3CCSS3)n2)cc1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.853 | 1.000 | 0.579 | native_similarity | final_rank_score | -26.126 | -1.48592 | 13 | 8 | Pose |
| MK65 [H]Oc1ccc(-c2noc(CCCC[C@@H]3CCSS3)n2)cc1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.762 | 1.000 | 0.320 | native_similarity | final_rank_score | -24.6194 | -1.22425 | 14 | 6 | Pose |