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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49835124 [H]N(/N=C/c1sc(N([H])c2ccccc2)nc1Cl)C(=O)COc1ccccc1-c1ccccc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -26.6652 | -0.994746 | 16 | 5 | Pose |
| Z49835124 [H]N(/N=C/c1sc(N([H])c2ccccc2)nc1Cl)C(=O)COc1ccccc1-c1ccccc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -18.6855 | -0.643207 | 17 | 3 | Pose |
| Z49835124 [H]N(/N=C/c1sc(N([H])c2ccccc2)nc1Cl)C(=O)COc1ccccc1-c1ccccc1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -15.8662 | -0.604326 | 13 | 5 | Pose |
| Z49835124 [H]N(/N=C\c1sc(N([H])c2ccccc2)nc1Cl)C(=O)COc1ccccc1-c1ccccc1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -22.2217 | -0.949877 | 13 | 3 | Pose |