2 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 | T01 | T02 | T16 | T17 | T18 |
|---|---|---|---|---|---|---|---|---|
|
TC354
[H]N(CCc1ccc([N+]([H])([H])[H])cc1)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C
|
0.827 | 0.794 | 4 | 0.81 | 0.83 | 0.76 | 0.79 | |
|
TC354
[H]N(CCc1ccc(N([H])[H])cc1)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C
|
0.816 | 0.816 | 1 | 0.82 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC354 [H]N(CCc1ccc([N+]([H])([H])[H])cc1)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C |
T02 native IFP available |
T02 selection_import_t02 |
0.827 | 1.000 | 0.507 | native_similarity | final_rank_score | -22.3914 | -0.579766 | 18 | 2 | Pose |
| TC354 [H]N(CCc1ccc(N([H])[H])cc1)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C |
T17 native IFP available |
T17 selection_import_t17 |
0.816 | 1.000 | 0.475 | native_similarity | final_rank_score | -17.7761 | -0.518156 | 21 | 3 | Pose |
| TC354 [H]N(CCc1ccc([N+]([H])([H])[H])cc1)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C |
T01 native IFP available |
T01 selection_import_t01 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -23.0597 | -0.634928 | 16 | 2 | Pose |
| TC354 [H]N(CCc1ccc([N+]([H])([H])[H])cc1)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C |
T18 native IFP available |
T18 selection_import_t18 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -16.6641 | -0.475706 | 16 | 3 | Pose |
| TC354 [H]N(CCc1ccc([N+]([H])([H])[H])cc1)C1=C(/C=C/C2=[N+](C)c3ccccc3C2(C)C)CCC/C1=C\C=C1\N(C)c2ccccc2C1(C)C |
T16 native IFP available |
T16 selection_import_t16 |
0.756 | 1.000 | 0.302 | native_similarity | final_rank_score | -22.034 | -0.539598 | 17 | 3 | Pose |