1 compounds in matrix
3 best compound-target hits listed
3 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.
| Compound | Best | Mean | Targets | T02 | T09 | T21 |
|---|---|---|---|---|---|---|
|
Z29484725
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)c1
|
0.909 | 0.839 | 3 | 0.80 | 0.81 | 0.91 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z29484725 Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.909 | 1.000 | 0.741 | native_similarity | final_rank_score | -23.0948 | -0.733884 | 17 | 8 | Pose |
| Z29484725 Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)c1 |
T09 native IFP available |
T09 selection_import_t09 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -25.3477 | -0.775539 | 19 | 2 | Pose |
| Z29484725 Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -24.7536 | -0.770379 | 18 | 1 | Pose |