1 compounds in matrix
9 best compound-target hits listed
9 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 | T03 | T07 | T08 | T10 | T12 | T13 | T14 | T15 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
MK29
[H]Oc1ccc(CCc2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H]
|
0.911 | 0.849 | 9 | 0.89 | 0.83 | 0.83 | 0.88 | 0.91 | 0.87 | 0.80 | 0.77 | 0.87 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK29 [H]Oc1ccc(CCc2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.911 | 1.000 | 0.747 | native_similarity | final_rank_score | -25.0678 | -1.19377 | 19 | 8 | Pose |
| MK29 [H]Oc1ccc(CCc2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -26.0885 | -1.14752 | 18 | 5 | Pose |
| MK29 [H]Oc1ccc(CCc2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.880 | 1.000 | 0.658 | native_similarity | final_rank_score | -25.1956 | -1.0661 | 15 | 7 | Pose |
| MK29 [H]Oc1ccc(CCc2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.874 | 1.000 | 0.641 | native_similarity | final_rank_score | -25.6351 | -1.12179 | 19 | 7 | Pose |
| MK29 [H]Oc1ccc(CCc2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -17.732 | -0.792808 | 10 | 6 | Pose |
| MK29 [H]Oc1ccc(CCc2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.826 | 1.000 | 0.501 | native_similarity | final_rank_score | -32.3181 | -1.466 | 18 | 6 | Pose |
| MK29 [H]Oc1ccc(CCc2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.826 | 1.000 | 0.501 | native_similarity | final_rank_score | -30.2174 | -1.35024 | 18 | 6 | Pose |
| MK29 [H]Oc1ccc(CCc2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -20.4383 | -0.915922 | 9 | 7 | Pose |
| MK29 [H]Oc1ccc(CCc2c3c(c(C)c(C)c2O[H])OC(C)(C)CC3)cc1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -21.1841 | -1.02286 | 15 | 6 | Pose |