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 | T08 | T09 | T11 | T14 | T18 | T20 |
|---|---|---|---|---|---|---|---|---|---|
|
Z25403655
[H]N(c1ccccc1)c1nnc(SCC(=O)N([H])N2C(=O)N([H])C3(CCCCC3)C2=O)s1
|
0.911 | 0.816 | 6 | 0.86 | 0.77 | 0.91 | 0.76 | 0.80 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z25403655 [H]N(c1ccccc1)c1nnc(SCC(=O)N([H])N2C(=O)N([H])C3(CCCCC3)C2=O)s1 |
T11 native IFP available |
T11 selection_import_t11 |
0.911 | 1.000 | 0.745 | native_similarity | final_rank_score | -24.7433 | -0.81816 | 17 | 7 | Pose |
| Z25403655 [H]N(c1ccccc1)c1nnc(SCC(=O)N([H])N2C(=O)N([H])C3(CCCCC3)C2=O)s1 |
T08 native IFP available |
T08 selection_import_t08 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -30.3827 | -1.115 | 14 | 5 | Pose |
| Z25403655 [H]N(c1ccccc1)c1nnc(SCC(=O)N([H])N2C(=O)N([H])C3(CCCCC3)C2=O)s1 |
T18 native IFP available |
T18 selection_import_t18 |
0.801 | 1.000 | 0.433 | native_similarity | final_rank_score | -18.4209 | -0.759669 | 12 | 8 | Pose |
| Z25403655 [H]N(c1ccccc1)c1nnc(SCC(=O)N([H])N2C(=O)N([H])C3(CCCCC3)C2=O)s1 |
T20 native IFP available |
T20 selection_import_t20 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -21.1866 | -0.733702 | 12 | 8 | Pose |
| Z25403655 [H]N(c1ccccc1)c1nnc(SCC(=O)N([H])N2C(=O)N([H])C3(CCCCC3)C2=O)s1 |
T09 native IFP available |
T09 selection_import_t09 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -23.9565 | -0.873015 | 14 | 4 | Pose |
| Z25403655 [H]N(c1ccccc1)c1nnc(SCC(=O)N([H])N2C(=O)N([H])C3(CCCCC3)C2=O)s1 |
T14 native IFP available |
T14 selection_import_t14 |
0.762 | 1.000 | 0.320 | native_similarity | final_rank_score | -21.3542 | -0.752873 | 10 | 9 | Pose |