2 compounds in matrix
14 best compound-target hits listed
14 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 | T06 | T08 | T09 | T11 | T12 | T14 | T15 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_151
[H]O[C@H]1C[N@+]([H])(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2
|
0.946 | 0.846 | 5 | 0.84 | 0.84 | 0.84 | 0.76 | 0.95 | |||||||||
|
KB_HAT_151
[H]O[C@H]1CN(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2
|
0.904 | 0.845 | 9 | 0.85 | 0.85 | 0.84 | 0.88 | 0.90 | 0.85 | 0.80 | 0.76 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_151 [H]O[C@H]1C[N@+]([H])(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T20 native IFP available |
T20 selection_import_t20 |
0.946 | 1.000 | 0.846 | native_similarity | final_rank_score | -20.2236 | -0.663106 | 13 | 6 | Pose |
| KB_HAT_151 [H]O[C@H]1CN(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T12 native IFP available |
T12 selection_import_t12 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -21.9956 | -0.854469 | 18 | 9 | Pose |
| KB_HAT_151 [H]O[C@H]1CN(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T11 native IFP available |
T11 selection_import_t11 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -19.5816 | -0.70053 | 18 | 3 | Pose |
| KB_HAT_151 [H]O[C@H]1CN(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T22 native IFP available |
T22 selection_import_t22 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -26.7094 | -0.941129 | 22 | 10 | Pose |
| KB_HAT_151 [H]O[C@H]1CN(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T15 native IFP available |
T15 selection_import_t15 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -19.7387 | -0.715894 | 15 | 5 | Pose |
| KB_HAT_151 [H]O[C@H]1CN(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -22.9203 | -0.827691 | 18 | 4 | Pose |
| KB_HAT_151 [H]O[C@H]1CN(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T06 native IFP available |
T06 selection_import_t06 |
0.847 | 1.000 | 0.564 | native_similarity | final_rank_score | -16.6942 | -0.6882 | 19 | 2 | Pose |
| KB_HAT_151 [H]O[C@H]1C[N@+]([H])(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T01 native IFP available |
T01 selection_import_t01 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -24.9586 | -0.831035 | 18 | 5 | Pose |
| KB_HAT_151 [H]O[C@H]1C[N@+]([H])(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T09 native IFP available |
T09 selection_import_t09 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -23.0218 | -0.74699 | 19 | 4 | Pose |
| KB_HAT_151 [H]O[C@H]1CN(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T08 native IFP available |
T08 selection_import_t08 |
0.838 | 1.000 | 0.538 | native_similarity | final_rank_score | -28.5431 | -1.00078 | 14 | 7 | Pose |
| KB_HAT_151 [H]O[C@H]1C[N@+]([H])(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T14 native IFP available |
T14 selection_import_t14 |
0.836 | 1.000 | 0.531 | native_similarity | final_rank_score | -24.095 | -0.78708 | 14 | 6 | Pose |
| KB_HAT_151 [H]O[C@H]1CN(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -14.5077 | -0.68683 | 14 | 5 | Pose |
| KB_HAT_151 [H]O[C@H]1C[N@+]([H])(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T17 native IFP available |
T17 selection_import_t17 |
0.765 | 1.000 | 0.328 | native_similarity | final_rank_score | -18.0355 | -0.659476 | 21 | 4 | Pose |
| KB_HAT_151 [H]O[C@H]1CN(CCc2c(F)cnc3c(F)cc(OC)cc23)CC[C@@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T18 native IFP available |
T18 selection_import_t18 |
0.764 | 1.000 | 0.326 | native_similarity | final_rank_score | -16.5936 | -0.612014 | 11 | 4 | Pose |