3 compounds in matrix
6 best compound-target hits listed
6 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 | T15 | T19 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|
|
Z56174686
[H]Oc1c([C@H](c2ccccc2F)N([H])c2cc(C)ccn2)ccc2cccnc12
|
0.902 | 0.827 | 4 | 0.90 | 0.71 | 0.80 | 0.90 | ||
|
Z56174686
[H]Oc1c([C@@H](c2ccccc2F)N([H])c2cc(C)cc[n+]2[H])ccc2cccnc12
|
0.774 | 0.774 | 1 | 0.77 | |||||
|
Z56174686
[H]Oc1c([C@@H](c2ccccc2F)N([H])c2cc(C)ccn2)ccc2cccnc12
|
0.755 | 0.755 | 1 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z56174686 [H]Oc1c([C@H](c2ccccc2F)N([H])c2cc(C)ccn2)ccc2cccnc12 |
T21 native IFP available |
T21 selection_import_t21 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -23.9512 | -0.951382 | 13 | 7 | Pose |
| Z56174686 [H]Oc1c([C@H](c2ccccc2F)N([H])c2cc(C)ccn2)ccc2cccnc12 |
T11 native IFP available |
T11 selection_import_t11 |
0.896 | 1.000 | 0.702 | native_similarity | final_rank_score | -22.5224 | -0.904504 | 12 | 7 | Pose |
| Z56174686 [H]Oc1c([C@H](c2ccccc2F)N([H])c2cc(C)ccn2)ccc2cccnc12 |
T20 native IFP available |
T20 selection_import_t20 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -17.4846 | -0.702093 | 10 | 6 | Pose |
| Z56174686 [H]Oc1c([C@@H](c2ccccc2F)N([H])c2cc(C)cc[n+]2[H])ccc2cccnc12 |
T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -19.9616 | -0.862057 | 14 | 3 | Pose |
| Z56174686 [H]Oc1c([C@@H](c2ccccc2F)N([H])c2cc(C)ccn2)ccc2cccnc12 |
T14 native IFP available |
T14 selection_import_t14 |
0.755 | 1.000 | 0.300 | native_similarity | final_rank_score | -23.0264 | -0.874055 | 11 | 4 | Pose |
| Z56174686 [H]Oc1c([C@H](c2ccccc2F)N([H])c2cc(C)ccn2)ccc2cccnc12 |
T19 native IFP available |
T19 selection_import_t19 |
0.711 | 1.000 | 0.175 | native_similarity | final_rank_score | -30.7727 | -1.22901 | 18 | 4 | Pose |