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 | T07 | T09 | T11 | T12 | T13 | T14 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
KB_HAT_152
[H]O[C@@H]1C[N@@+]([H])(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2
|
0.891 | 0.832 | 3 | 0.89 | 0.81 | 0.80 | |||||||||||
|
KB_HAT_152
[H]O[C@@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2
|
0.869 | 0.801 | 11 | 0.82 | 0.81 | 0.81 | 0.79 | 0.74 | 0.84 | 0.83 | 0.74 | 0.78 | 0.78 | 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_152 [H]O[C@@H]1C[N@@+]([H])(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T12 native IFP available |
T12 selection_import_t12 |
0.891 | 1.000 | 0.687 | native_similarity | final_rank_score | -26.0181 | -0.878137 | 17 | 8 | Pose |
| KB_HAT_152 [H]O[C@@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)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 | -29.5641 | -0.911782 | 22 | 8 | Pose |
| KB_HAT_152 [H]O[C@@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T11 native IFP available |
T11 selection_import_t11 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -23.8674 | -0.791234 | 14 | 4 | Pose |
| KB_HAT_152 [H]O[C@@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T13 native IFP available |
T13 selection_import_t13 |
0.828 | 1.000 | 0.508 | native_similarity | final_rank_score | -24.1956 | -0.848339 | 18 | 11 | Pose |
| KB_HAT_152 [H]O[C@@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -29.3347 | -0.973846 | 16 | 6 | Pose |
| KB_HAT_152 [H]O[C@@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T06 native IFP available |
T06 selection_import_t06 |
0.810 | 1.000 | 0.458 | native_similarity | final_rank_score | -17.3678 | -0.690505 | 17 | 1 | Pose |
| KB_HAT_152 [H]O[C@@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -33.0007 | -1.07855 | 17 | 4 | Pose |
| KB_HAT_152 [H]O[C@@H]1C[N@@+]([H])(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T14 native IFP available |
T14 selection_import_t14 |
0.807 | 1.000 | 0.447 | native_similarity | final_rank_score | -21.4521 | -0.709683 | 14 | 7 | Pose |
| KB_HAT_152 [H]O[C@@H]1C[N@@+]([H])(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T17 native IFP available |
T17 selection_import_t17 |
0.798 | 1.000 | 0.424 | native_similarity | final_rank_score | -19.0054 | -0.678376 | 21 | 4 | Pose |
| KB_HAT_152 [H]O[C@@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T07 native IFP available |
T07 selection_import_t07 |
0.792 | 1.000 | 0.405 | native_similarity | final_rank_score | -33.1349 | -0.963491 | 15 | 4 | Pose |
| KB_HAT_152 [H]O[C@@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T20 native IFP available |
T20 selection_import_t20 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -15.746 | -0.667356 | 13 | 7 | Pose |
| KB_HAT_152 [H]O[C@@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T18 native IFP available |
T18 selection_import_t18 |
0.780 | 1.000 | 0.373 | native_similarity | final_rank_score | -21.5516 | -0.627817 | 12 | 5 | Pose |
| KB_HAT_152 [H]O[C@@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -23.3941 | -0.735107 | 15 | 4 | Pose |
| KB_HAT_152 [H]O[C@@H]1CN(CCc2c(Cl)cnc3ccc(OC)nc23)CC[C@H]1[N+]([H])([H])Cc1cc2c(cn1)OCS2 |
T09 native IFP available |
T09 selection_import_t09 |
0.738 | 1.000 | 0.250 | native_similarity | final_rank_score | -26.8935 | -0.866852 | 14 | 3 | Pose |