1 compounds in matrix
9 best compound-target hits listed
9 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 | T03 | T07 | T08 | T10 | T12 | T14 | T16 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
TC227
[H]Oc1ccc(/C=N/N([H])c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](COc2ccccc2)O[H])c(O)c1
|
0.932 | 0.845 | 9 | 0.81 | 0.85 | 0.82 | 0.88 | 0.93 | 0.75 | 0.80 | 0.92 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC227 [H]Oc1ccc(/C=N/N([H])c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](COc2ccccc2)O[H])c(O)c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.806 | native_similarity | final_rank_score | -29.6473 | -0.794752 | 18 | 11 | Pose |
| TC227 [H]Oc1ccc(/C=N/N([H])c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](COc2ccccc2)O[H])c(O)c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.921 | 1.000 | 0.773 | native_similarity | final_rank_score | -28.899 | -0.794939 | 18 | 12 | Pose |
| TC227 [H]Oc1ccc(/C=N/N([H])c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](COc2ccccc2)O[H])c(O)c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.881 | 1.000 | 0.660 | native_similarity | final_rank_score | -22.203 | -0.707003 | 16 | 10 | Pose |
| TC227 [H]Oc1ccc(/C=N/N([H])c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](COc2ccccc2)O[H])c(O)c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.850 | 1.000 | 0.571 | native_similarity | final_rank_score | -27.0109 | -0.920357 | 17 | 11 | Pose |
| TC227 [H]Oc1ccc(/C=N/N([H])c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](COc2ccccc2)O[H])c(O)c1 |
T22 native IFP available |
T22 selection_import_t22 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -31.8781 | -0.883666 | 18 | 9 | Pose |
| TC227 [H]Oc1ccc(/C=N/N([H])c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](COc2ccccc2)O[H])c(O)c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -28.1727 | -0.923712 | 16 | 9 | Pose |
| TC227 [H]Oc1ccc(/C=N/N([H])c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](COc2ccccc2)O[H])c(O)c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.811 | 1.000 | 0.460 | native_similarity | final_rank_score | -24.6339 | -0.757765 | 11 | 3 | Pose |
| TC227 [H]Oc1ccc(/C=N/N([H])c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](COc2ccccc2)O[H])c(O)c1 |
T16 native IFP available |
T16 selection_import_t16 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -19.8611 | -0.697603 | 15 | 7 | Pose |
| TC227 [H]Oc1ccc(/C=N/N([H])c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](COc2ccccc2)O[H])c(O)c1 |
T14 native IFP available |
T14 selection_import_t14 |
0.753 | 1.000 | 0.293 | native_similarity | final_rank_score | -21.2653 | -0.658299 | 13 | 7 | Pose |