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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56838410 [H]Oc1ccc(N([H])C(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.934 | 1.000 | 0.812 | native_similarity | final_rank_score | -21.6 | -1.0084 | 15 | 9 | Pose |
| Z56838410 [H]Oc1ccc(N([H])C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -20.062 | -0.891734 | 14 | 4 | Pose |
| Z56838410 [H]Oc1ccc(N([H])C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -29.7036 | -1.21838 | 14 | 7 | Pose |
| Z56838410 [H]Oc1ccc(N([H])C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1 |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -24.4022 | -0.988078 | 19 | 1 | Pose |
| Z56838410 [H]Oc1ccc(N([H])C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1 |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.819 | 1.000 | 0.484 | native_similarity | final_rank_score | -24.1553 | -0.898197 | 16 | 6 | Pose |