1 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.
| Compound | Best | Mean | Targets | T03 | T04 | T05 | T07 | T10 |
|---|---|---|---|---|---|---|---|---|
|
Z18451981
[H]N([H])c1nnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)s1
|
0.921 | 0.868 | 5 | 0.86 | 0.85 | 0.81 | 0.89 | 0.92 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z18451981 [H]N([H])c1nnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)s1 |
T10 native IFP available |
T10 selection_import_t10 |
0.921 | 1.000 | 0.774 | native_similarity | final_rank_score | -23.7375 | -1.04293 | 17 | 9 | Pose |
| Z18451981 [H]N([H])c1nnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)s1 |
T07 native IFP available |
T07 selection_import_t07 |
0.892 | 1.000 | 0.693 | native_similarity | final_rank_score | -26.1779 | -1.32498 | 15 | 5 | Pose |
| Z18451981 [H]N([H])c1nnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)s1 |
T03 native IFP available |
T03 selection_import_t03 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -27.0393 | -1.19693 | 17 | 3 | Pose |
| Z18451981 [H]N([H])c1nnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)s1 |
T04 native IFP available |
T04 selection_import_t04 |
0.855 | 1.000 | 0.585 | native_similarity | final_rank_score | -30.611 | -1.48535 | 14 | 3 | Pose |
| Z18451981 [H]N([H])c1nnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)s1 |
T05 native IFP available |
T05 selection_import_t05 |
0.810 | 1.000 | 0.457 | native_similarity | final_rank_score | -30.215 | -1.2972 | 15 | 4 | Pose |