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 | T15 | T18 |
|---|---|---|---|---|---|---|
|
Z30242289
[H]N([H])C(=O)c1ccc(N([H])C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
|
0.918 | 0.840 | 3 | 0.92 | 0.81 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z30242289 [H]N([H])C(=O)c1ccc(N([H])C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.918 | 1.000 | 0.766 | native_similarity | final_rank_score | -25.8019 | -0.762875 | 20 | 5 | Pose |
| Z30242289 [H]N([H])C(=O)c1ccc(N([H])C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -23.4114 | -0.692566 | 14 | 2 | Pose |
| Z30242289 [H]N([H])C(=O)c1ccc(N([H])C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -17.1876 | -0.621096 | 15 | 4 | Pose |