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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z46063496 [H]n1c(/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)nc2ccccc21 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -18.3929 | -0.529183 | 13 | 4 | Pose |
| Z46063496 [H]n1c(/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)nc2ccccc21 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -17.0144 | -0.583165 | 12 | 3 | Pose |
| Z46063496 [H]n1c(/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)nc2ccccc21 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -24.4977 | -0.751138 | 15 | 1 | Pose |
| Z46063496 [H]n1c(/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)nc2ccccc21 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -19.9244 | -0.532419 | 15 | 0 | Pose |