2 compounds in matrix
16 best compound-target hits listed
16 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 | T07 | T09 | T10 | T11 | T12 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
TC491
[H]Oc1ccc(CN2C[C@@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1
|
0.932 | 0.855 | 8 | 0.90 | 0.86 | 0.78 | 0.93 | 0.86 | 0.77 | 0.81 | 0.92 | ||||||||
|
TC491
[H]Oc1ccc(CN2C[C@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1
|
0.887 | 0.803 | 8 | 0.82 | 0.80 | 0.79 | 0.79 | 0.80 | 0.77 | 0.77 | 0.89 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC491 [H]Oc1ccc(CN2C[C@@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T10 native IFP available |
T10 selection_import_t10 |
0.932 | 1.000 | 0.805 | native_similarity | final_rank_score | -24.0093 | -0.75975 | 18 | 14 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.922 | 1.000 | 0.778 | native_similarity | final_rank_score | -20.9201 | -0.629948 | 12 | 5 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T01 native IFP available |
T01 selection_import_t01 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -23.0339 | -0.816086 | 22 | 7 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T21 native IFP available |
T21 selection_import_t21 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -27.6005 | -0.792634 | 20 | 12 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -25.6544 | -0.745338 | 15 | 8 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.855 | 1.000 | 0.586 | native_similarity | final_rank_score | -25.9836 | -0.728849 | 20 | 5 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -36.652 | -1.02914 | 15 | 6 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -21.8232 | -0.655486 | 17 | 3 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.798 | 1.000 | 0.423 | native_similarity | final_rank_score | -21.3679 | -0.728973 | 22 | 7 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.797 | 1.000 | 0.421 | native_similarity | final_rank_score | -23.7641 | -0.706539 | 15 | 7 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.791 | 1.000 | 0.404 | native_similarity | final_rank_score | -24.0081 | -0.658079 | 16 | 8 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T11 native IFP available |
T11 selection_import_t11 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -24.5446 | -0.722783 | 18 | 5 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.780 | 1.000 | 0.372 | native_similarity | final_rank_score | -24.4604 | -0.781481 | 17 | 6 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T19 native IFP available |
T19 selection_import_t19 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -24.9796 | -0.84944 | 16 | 11 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -19.125 | -0.650967 | 15 | 6 | Pose |
| TC491 [H]Oc1ccc(CN2C[C@](C)(c3cn(CCc4cc(O[H])cc(O[H])c4)nn3)Oc3c(C)c(C)cc(C)c32)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.766 | 1.000 | 0.330 | native_similarity | final_rank_score | -16.3154 | -0.572857 | 17 | 4 | Pose |