1 compounds in matrix
10 best compound-target hits listed
10 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 | T03 | T08 | T10 | T16 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_96
[H]N([H])C(=O)[C@@H]1CCN1c1nc(Cc2cccc(C#N)c2)cc(N([H])c2cc(C3CC3)nn2[H])n1
|
0.962 | 0.849 | 10 | 0.91 | 0.88 | 0.82 | 0.84 | 0.93 | 0.75 | 0.75 | 0.96 | 0.85 | 0.81 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_96 [H]N([H])C(=O)[C@@H]1CCN1c1nc(Cc2cccc(C#N)c2)cc(N([H])c2cc(C3CC3)nn2[H])n1 |
T20 native IFP available |
T20 selection_import_t20 |
0.962 | 1.000 | 0.891 | native_similarity | final_rank_score | -25.6744 | -0.629977 | 11 | 10 | Pose |
| KB_HAT_96 [H]N([H])C(=O)[C@@H]1CCN1c1nc(Cc2cccc(C#N)c2)cc(N([H])c2cc(C3CC3)nn2[H])n1 |
T10 native IFP available |
T10 selection_import_t10 |
0.934 | 1.000 | 0.810 | native_similarity | final_rank_score | -27.8555 | -1.0087 | 18 | 16 | Pose |
| KB_HAT_96 [H]N([H])C(=O)[C@@H]1CCN1c1nc(Cc2cccc(C#N)c2)cc(N([H])c2cc(C3CC3)nn2[H])n1 |
T01 native IFP available |
T01 selection_import_t01 |
0.908 | 1.000 | 0.737 | native_similarity | final_rank_score | -22.9346 | -0.829026 | 20 | 4 | Pose |
| KB_HAT_96 [H]N([H])C(=O)[C@@H]1CCN1c1nc(Cc2cccc(C#N)c2)cc(N([H])c2cc(C3CC3)nn2[H])n1 |
T02 native IFP available |
T02 selection_import_t02 |
0.876 | 1.000 | 0.644 | native_similarity | final_rank_score | -31.7131 | -0.819823 | 19 | 5 | Pose |
| KB_HAT_96 [H]N([H])C(=O)[C@@H]1CCN1c1nc(Cc2cccc(C#N)c2)cc(N([H])c2cc(C3CC3)nn2[H])n1 |
T21 native IFP available |
T21 selection_import_t21 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -20.7592 | -0.79038 | 15 | 11 | Pose |
| KB_HAT_96 [H]N([H])C(=O)[C@@H]1CCN1c1nc(Cc2cccc(C#N)c2)cc(N([H])c2cc(C3CC3)nn2[H])n1 |
T08 native IFP available |
T08 selection_import_t08 |
0.843 | 1.000 | 0.551 | native_similarity | final_rank_score | -33.743 | -1.04358 | 17 | 5 | Pose |
| KB_HAT_96 [H]N([H])C(=O)[C@@H]1CCN1c1nc(Cc2cccc(C#N)c2)cc(N([H])c2cc(C3CC3)nn2[H])n1 |
T03 native IFP available |
T03 selection_import_t03 |
0.825 | 1.000 | 0.500 | native_similarity | final_rank_score | -27.8752 | -0.86191 | 16 | 4 | Pose |
| KB_HAT_96 [H]N([H])C(=O)[C@@H]1CCN1c1nc(Cc2cccc(C#N)c2)cc(N([H])c2cc(C3CC3)nn2[H])n1 |
T22 native IFP available |
T22 selection_import_t22 |
0.806 | 1.000 | 0.444 | native_similarity | final_rank_score | -28.8817 | -1.0244 | 22 | 9 | Pose |
| KB_HAT_96 [H]N([H])C(=O)[C@@H]1CCN1c1nc(Cc2cccc(C#N)c2)cc(N([H])c2cc(C3CC3)nn2[H])n1 |
T16 native IFP available |
T16 selection_import_t16 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -26.9153 | -0.758658 | 13 | 4 | Pose |
| KB_HAT_96 [H]N([H])C(=O)[C@@H]1CCN1c1nc(Cc2cccc(C#N)c2)cc(N([H])c2cc(C3CC3)nn2[H])n1 |
T19 native IFP available |
T19 selection_import_t19 |
0.747 | 1.000 | 0.276 | native_similarity | final_rank_score | -32.8614 | -1.10093 | 20 | 10 | Pose |