2 compounds in matrix
5 best compound-target hits listed
5 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.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| TC391 [H]Oc1ccc(CCc2cc([C@@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -26.4394 | -0.991679 | 16 | 11 | Pose |
| TC391 [H]Oc1ccc(CCc2cc([C@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T13 native IFP available |
T13 dockmulti_91311c650f2e_T13 |
0.858 | 1.000 | 0.593 | native_similarity | final_rank_score | -23.9123 | -0.980978 | 18 | 8 | Pose |
| TC391 [H]Oc1ccc(CCc2cc([C@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -22.7724 | -1.00163 | 19 | 5 | Pose |
| TC391 [H]Oc1ccc(CCc2cc([C@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.818 | 1.000 | 0.480 | native_similarity | final_rank_score | -17.981 | -0.828299 | 15 | 8 | Pose |
| TC391 [H]Oc1ccc(CCc2cc([C@@]3(C)CSc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -16.9623 | -0.669226 | 13 | 6 | Pose |