1 compounds in matrix
8 best compound-target hits listed
8 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 | T05 | T10 | T12 | T14 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
TC241
[H]Oc1ccc(/C=N/N([H])/C(O)=C2/Oc3ccccc3N([H])C2=O)c(O[H])c1
|
0.946 | 0.858 | 8 | 0.84 | 0.94 | 0.91 | 0.82 | 0.76 | 0.74 | 0.91 | 0.95 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC241 [H]Oc1ccc(/C=N/N([H])/C(O)=C2/Oc3ccccc3N([H])C2=O)c(O[H])c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -27.6814 | -1.26484 | 14 | 14 | Pose |
| TC241 [H]Oc1ccc(/C=N/N([H])/C(O)=C2/Oc3ccccc3N([H])C2=O)c(O[H])c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.940 | 1.000 | 0.828 | native_similarity | final_rank_score | -27.4863 | -1.30222 | 18 | 14 | Pose |
| TC241 [H]Oc1ccc(/C=N/N([H])/C(O)=C2/Oc3ccccc3N([H])C2=O)c(O[H])c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.910 | 1.000 | 0.743 | native_similarity | final_rank_score | -19.6092 | -0.796912 | 9 | 9 | Pose |
| TC241 [H]Oc1ccc(/C=N/N([H])/C(O)=C2/Oc3ccccc3N([H])C2=O)c(O[H])c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.905 | 1.000 | 0.729 | native_similarity | final_rank_score | -28.9868 | -1.23245 | 13 | 12 | Pose |
| TC241 [H]Oc1ccc(/C=N/N([H])/C(O)=C2/Oc3ccccc3N([H])C2=O)c(O[H])c1 |
T05 native IFP available |
T05 selection_import_t05 |
0.839 | 1.000 | 0.541 | native_similarity | final_rank_score | -28.7197 | -1.17383 | 14 | 9 | Pose |
| TC241 [H]Oc1ccc(/C=N/N([H])/C(O)=C2/Oc3ccccc3N([H])C2=O)c(O[H])c1 |
T14 native IFP available |
T14 selection_import_t14 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -23.5904 | -1.01964 | 13 | 9 | Pose |
| TC241 [H]Oc1ccc(/C=N/N([H])/C(O)=C2/Oc3ccccc3N([H])C2=O)c(O[H])c1 |
T18 native IFP available |
T18 selection_import_t18 |
0.761 | 1.000 | 0.317 | native_similarity | final_rank_score | -23.523 | -0.863335 | 12 | 8 | Pose |
| TC241 [H]Oc1ccc(/C=N/N([H])/C(O)=C2/Oc3ccccc3N([H])C2=O)c(O[H])c1 |
T19 native IFP available |
T19 selection_import_t19 |
0.740 | 1.000 | 0.256 | native_similarity | final_rank_score | -33.4356 | -1.42321 | 18 | 10 | Pose |