2 compounds in matrix
2 best compound-target hits listed
2 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK195 [H]N(C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C(=O)c1cc(C[N+]2([H])CC[N+]([H])([H])CC2)ccc1Cl |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -22.8613 | -0.801738 | 15 | 2 | Pose |
| MK195 [H]N(C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)C(=O)c1cc(CN2CC[N+]([H])([H])CC2)ccc1Cl |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.793 | 1.000 | 0.408 | native_similarity | final_rank_score | -19.2745 | -0.694515 | 14 | 4 | Pose |