2 compounds in matrix
5 best compound-target hits listed
5 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49643066 [H]N(c1ccc(C)cc1C)S(=O)(=O)c1cc([N+](=O)O)ccc1N/N=C\c1sc(N2CCOCC2)nc1-c1ccccc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -26.4016 | -0.679613 | 15 | 7 | Pose |
| Z49643066 [H]N(/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccc([N+](=O)O)cc1S(=O)(=O)N([H])c1ccc(C)cc1C |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -21.0252 | -0.534875 | 20 | 5 | Pose |
| Z49643066 [H]N(/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccc([N+](=O)O)cc1S(=O)(=O)N([H])c1ccc(C)cc1C |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -24.8241 | -0.51775 | 22 | 3 | Pose |
| Z49643066 [H]N(c1ccc(C)cc1C)S(=O)(=O)c1cc([N+](=O)O)ccc1N/N=C\c1sc(N2CCOCC2)nc1-c1ccccc1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.777 | 1.000 | 0.363 | native_similarity | final_rank_score | -16.303 | -0.494195 | 16 | 2 | Pose |
| Z49643066 [H]N(/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1ccc([N+](=O)O)cc1S(=O)(=O)N([H])c1ccc(C)cc1C |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.776 | 1.000 | 0.360 | native_similarity | final_rank_score | -15.8256 | -0.429013 | 16 | 2 | Pose |