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 | T03 | T20 | T22 |
|---|---|---|---|---|---|---|
|
Z1541758605
[H]OC(C)(C)c1c(C(=O)O)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(CCC)[n+]1[H]
|
0.904 | 0.869 | 3 | 0.84 | 0.87 | 0.90 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z1541758605 [H]OC(C)(C)c1c(C(=O)O)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(CCC)[n+]1[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.904 | 1.000 | 0.724 | native_similarity | final_rank_score | -29.3989 | -0.91929 | 22 | 10 | Pose |
| Z1541758605 [H]OC(C)(C)c1c(C(=O)O)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(CCC)[n+]1[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -24.0527 | -0.57865 | 10 | 6 | Pose |
| Z1541758605 [H]OC(C)(C)c1c(C(=O)O)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(CCC)[n+]1[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -28.4054 | -0.842178 | 15 | 4 | Pose |