4 compounds in matrix
8 best compound-target hits listed
8 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 | T10 | T12 | T14 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
TC484
[H]Oc1cc(CCn2cc(COC[C@]3(C)C[N@@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1
|
0.944 | 0.872 | 4 | 0.85 | 0.86 | 0.94 | 0.83 | ||||
|
TC484
[H]Oc1cc(CCn2cc(COC[C@@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1
|
0.894 | 0.864 | 2 | 0.83 | 0.89 | ||||||
|
TC484
[H]Oc1cc(CCn2cc(COC[C@@]3(C)C[N@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1
|
0.872 | 0.872 | 1 | 0.87 | |||||||
|
TC484
[H]Oc1cc(CCn2cc(COC[C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1
|
0.844 | 0.844 | 1 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC484 [H]Oc1cc(CCn2cc(COC[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 |
0.944 | 1.000 | 0.840 | native_similarity | final_rank_score | -29.0047 | -0.759112 | 19 | 13 | Pose |
| TC484 [H]Oc1cc(CCn2cc(COC[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 |
0.894 | 1.000 | 0.697 | native_similarity | final_rank_score | -20.7375 | -0.706097 | 16 | 11 | Pose |
| TC484 [H]Oc1cc(CCn2cc(COC[C@@]3(C)C[N@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.872 | 1.000 | 0.635 | native_similarity | final_rank_score | -19.6731 | -0.643979 | 23 | 5 | Pose |
| TC484 [H]Oc1cc(CCn2cc(COC[C@]3(C)C[N@@+]([H])(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T04 native IFP available |
T04 selection_import_t04 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -18.4868 | -0.601813 | 16 | 4 | Pose |
| TC484 [H]Oc1cc(CCn2cc(COC[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 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -24.3592 | -0.746466 | 20 | 4 | Pose |
| TC484 [H]Oc1cc(CCn2cc(COC[C@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -15.7056 | -0.600431 | 19 | 7 | Pose |
| TC484 [H]Oc1cc(CCn2cc(COC[C@@]3(C)CN(Cc4ccc(OC)cc4)c4c(C)cc(C)c(C)c4O3)nn2)cc(O[H])c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -22.5301 | -0.645691 | 20 | 4 | Pose |
| TC484 [H]Oc1cc(CCn2cc(COC[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 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -20.4251 | -0.540403 | 16 | 6 | Pose |