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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z27739534 [H]N(C(=O)/C=C/c1cccc(F)c1)c1ccc(S(=O)(=O)N([H])c2ncccn2)cc1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.925 | 1.000 | 0.787 | native_similarity | final_rank_score | -18.8557 | -0.768892 | 18 | 9 | Pose |
| Z27739534 [H]N(C(=O)/C=C\c1cccc(F)c1)c1ccc(S(=O)(=O)/N=c2/ncccn2[H])cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -22.207 | -0.866528 | 14 | 4 | Pose |
| Z27739534 [H]N(C(=O)/C=C/c1cccc(F)c1)c1ccc(S(=O)(=O)N([H])c2ncccn2)cc1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -21.8557 | -0.785634 | 14 | 1 | Pose |