2 compounds in matrix
3 best compound-target hits listed
3 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK70 [H]SCC[C@H](CCCCCn1nncc1-c1ccc(OC)c(OC)c1)S[H] |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -17.9449 | -0.737077 | 19 | 9 | Pose |
| MK7 [H]Oc1ccc(/C=C/C(=O)N([H])c2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.862 | 1.000 | 0.607 | native_similarity | final_rank_score | -23.866 | -0.911324 | 19 | 6 | Pose |
| MK7 [H]Oc1ccc(/C=C/C(=O)N([H])c2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H] |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -18.4462 | -0.717319 | 10 | 8 | Pose |