1 compounds in matrix
6 best compound-target hits listed
6 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 | T01 | T03 | T07 | T08 | T09 | T18 |
|---|---|---|---|---|---|---|---|---|---|
|
Z20240762
[H]N(C(=O)CSc1nnc2cc(C)c3ccccc3n12)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
|
0.862 | 0.829 | 6 | 0.83 | 0.86 | 0.83 | 0.85 | 0.80 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z20240762 [H]N(C(=O)CSc1nnc2cc(C)c3ccccc3n12)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl |
T03 native IFP available |
T03 selection_import_t03 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -24.6025 | -0.782428 | 17 | 4 | Pose |
| Z20240762 [H]N(C(=O)CSc1nnc2cc(C)c3ccccc3n12)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl |
T08 native IFP available |
T08 selection_import_t08 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -34.7516 | -0.971801 | 15 | 9 | Pose |
| Z20240762 [H]N(C(=O)CSc1nnc2cc(C)c3ccccc3n12)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl |
T07 native IFP available |
T07 selection_import_t07 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -30.6509 | -0.922081 | 16 | 6 | Pose |
| Z20240762 [H]N(C(=O)CSc1nnc2cc(C)c3ccccc3n12)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl |
T01 native IFP available |
T01 selection_import_t01 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -27.8173 | -0.745404 | 17 | 1 | Pose |
| Z20240762 [H]N(C(=O)CSc1nnc2cc(C)c3ccccc3n12)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl |
T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -21.0021 | -0.609207 | 12 | 2 | Pose |
| Z20240762 [H]N(C(=O)CSc1nnc2cc(C)c3ccccc3n12)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl |
T09 native IFP available |
T09 selection_import_t09 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -28.0025 | -0.767242 | 15 | 4 | Pose |