2 compounds in matrix
6 best compound-target hits listed
6 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49597668 [H]N(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(/C(O)=N/N=C\c2ccncc2)c1 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.873 | 1.000 | 0.636 | native_similarity | final_rank_score | -31.6017 | -0.96383 | 18 | 9 | Pose |
| Z49597668 [H]N(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(/C(O)=N/N=C\c2ccncc2)c1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.848 | 1.000 | 0.565 | native_similarity | final_rank_score | -29.2423 | -0.878124 | 21 | 2 | Pose |
| Z49597668 [H]N(/N=C/c1ccncc1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.825 | 1.000 | 0.501 | native_similarity | final_rank_score | -18.7997 | -0.810709 | 15 | 0 | Pose |
| Z49597668 [H]N(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(/C(O)=N/N=C\c2ccncc2)c1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.809 | 0.958 | 0.531 | native_similarity | final_rank_score | -28.8028 | -1.03317 | 17 | 3 | Pose |
| Z49597668 [H]N(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(/C(O)=N/N=C\c2ccncc2)c1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -26.6835 | -0.818645 | 18 | 2 | Pose |
| Z49597668 [H]N(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(/C(O)=N/N=C\c2ccncc2)c1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -30.3003 | -0.830924 | 13 | 7 | Pose |