2 compounds in matrix
15 best compound-target hits listed
15 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 | T03 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
MK153
[H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
|
0.941 | 0.844 | 9 | 0.88 | 0.84 | 0.77 | 0.94 | 0.87 | 0.88 | 0.77 | 0.73 | 0.92 | ||||||
|
MK153
[H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
|
0.935 | 0.853 | 6 | 0.93 | 0.85 | 0.88 | 0.88 | 0.79 | 0.79 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK153 [H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -24.108 | -1.00063 | 18 | 9 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T01 native IFP available |
T01 selection_import_t01 |
0.935 | 1.000 | 0.813 | native_similarity | final_rank_score | -25.5694 | -0.898609 | 19 | 7 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.920 | 1.000 | 0.771 | native_similarity | final_rank_score | -26.5406 | -1.01476 | 16 | 10 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.884 | 1.000 | 0.667 | native_similarity | final_rank_score | -24.9075 | -0.977084 | 16 | 12 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.880 | 1.000 | 0.657 | native_similarity | final_rank_score | -30.6664 | -1.09939 | 15 | 5 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.878 | 1.000 | 0.652 | native_similarity | final_rank_score | -27.7995 | -1.05817 | 18 | 9 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.877 | 1.000 | 0.649 | native_similarity | final_rank_score | -32.318 | -1.29672 | 16 | 6 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.870 | 1.000 | 0.628 | native_similarity | final_rank_score | -22.7349 | -0.950188 | 19 | 7 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.848 | 1.000 | 0.567 | native_similarity | final_rank_score | -24.8487 | -0.85989 | 18 | 3 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T08 native IFP available |
T08 selection_import_t08 |
0.844 | 1.000 | 0.554 | native_similarity | final_rank_score | -28.6922 | -1.09083 | 11 | 14 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.789 | 1.000 | 0.396 | native_similarity | final_rank_score | -21.7378 | -0.795666 | 18 | 7 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.786 | 1.000 | 0.387 | native_similarity | final_rank_score | -20.9018 | -0.854635 | 14 | 7 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.775 | 1.000 | 0.356 | native_similarity | final_rank_score | -25.9723 | -1.02004 | 17 | 4 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.768 | 1.000 | 0.337 | native_similarity | final_rank_score | -20.7174 | -0.817119 | 10 | 8 | Pose |
| MK153 [H]Oc1ccc(CCc2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T16 native IFP available |
T16 selection_import_t16 |
0.727 | 1.000 | 0.220 | native_similarity | final_rank_score | -21.5499 | -0.759397 | 14 | 5 | Pose |