3 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 | T04 | T07 | T08 | T09 | T10 | T11 | T12 | T14 | T17 | T18 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
TC489
[H]Oc1cc(CCn2cc([C@@]3(C)C[N@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1
|
0.923 | 0.851 | 3 | 0.82 | 0.81 | 0.92 | |||||||||||||
|
TC489
[H]Oc1cc(CCn2cc([C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1
|
0.898 | 0.848 | 8 | 0.88 | 0.84 | 0.87 | 0.88 | 0.77 | 0.83 | 0.80 | 0.90 | ||||||||
|
TC489
[H]Oc1cc(CCn2cc([C@]3(C)C[N@@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1
|
0.895 | 0.844 | 5 | 0.87 | 0.89 | 0.86 | 0.82 | 0.78 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC489 [H]Oc1cc(CCn2cc([C@@]3(C)C[N@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -29.5472 | -0.724881 | 16 | 15 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T22 native IFP available |
T22 selection_import_t22 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -30.6767 | -0.917323 | 24 | 12 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)C[N@@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.895 | 1.000 | 0.699 | native_similarity | final_rank_score | -24.4973 | -0.719835 | 17 | 9 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.884 | 1.000 | 0.668 | native_similarity | final_rank_score | -28.2026 | -0.84556 | 16 | 7 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.879 | 1.000 | 0.655 | native_similarity | final_rank_score | -23.0589 | -0.706716 | 21 | 7 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -32.7614 | -0.920315 | 16 | 6 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)C[N@@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.866 | 1.000 | 0.617 | native_similarity | final_rank_score | -30.5333 | -0.731569 | 21 | 4 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)C[N@@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -21.3068 | -0.659216 | 20 | 6 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T04 native IFP available |
T04 selection_import_t04 |
0.842 | 1.000 | 0.549 | native_similarity | final_rank_score | -24.6212 | -0.702237 | 13 | 4 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.835 | 1.000 | 0.528 | native_similarity | final_rank_score | -25.0458 | -0.714249 | 14 | 8 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)C[N@@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T14 native IFP available |
T14 selection_import_t14 |
0.820 | 1.000 | 0.487 | native_similarity | final_rank_score | -25.0004 | -0.617978 | 19 | 8 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@@]3(C)C[N@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -30.4751 | -0.767107 | 20 | 5 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@@]3(C)C[N@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -20.5177 | -0.602005 | 15 | 6 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T20 native IFP available |
T20 selection_import_t20 |
0.803 | 1.000 | 0.438 | native_similarity | final_rank_score | -19.8728 | -0.511351 | 15 | 6 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)C[N@@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T17 native IFP available |
T17 selection_import_t17 |
0.781 | 1.000 | 0.375 | native_similarity | final_rank_score | -24.3895 | -0.609457 | 21 | 7 | Pose |
| TC489 [H]Oc1cc(CCn2cc([C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T09 native IFP available |
T09 selection_import_t09 |
0.771 | 1.000 | 0.347 | native_similarity | final_rank_score | -25.2718 | -0.68483 | 15 | 8 | Pose |