1 compounds in matrix
3 best compound-target hits listed
3 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 | T11 | T14 | T18 |
|---|---|---|---|---|---|---|
|
TC369
[H]Oc1ccc(CCn2cc([C@@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
|
0.850 | 0.804 | 3 | 0.85 | 0.77 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC369 [H]Oc1ccc(CCn2cc([C@@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.850 | 1.000 | 0.573 | native_similarity | final_rank_score | -21.7468 | -0.805265 | 18 | 5 | Pose |
| TC369 [H]Oc1ccc(CCn2cc([C@@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.789 | 1.000 | 0.397 | native_similarity | final_rank_score | -21.269 | -0.752579 | 15 | 5 | Pose |
| TC369 [H]Oc1ccc(CCn2cc([C@@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.774 | 1.000 | 0.354 | native_similarity | final_rank_score | -22.6215 | -0.887126 | 12 | 10 | Pose |