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 | T02 | T03 | T06 | T07 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T17 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
MK154
[H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
|
0.937 | 0.859 | 7 | 0.83 | 0.89 | 0.79 | 0.94 | 0.78 | 0.87 | 0.91 | ||||||||
|
MK154
[H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H]
|
0.923 | 0.846 | 8 | 0.82 | 0.84 | 0.86 | 0.92 | 0.81 | 0.83 | 0.81 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK154 [H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.937 | 1.000 | 0.820 | native_similarity | final_rank_score | -22.1306 | -0.939659 | 17 | 10 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.923 | 1.000 | 0.780 | native_similarity | final_rank_score | -25.2616 | -0.862298 | 20 | 8 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.910 | 1.000 | 0.742 | native_similarity | final_rank_score | -21.9996 | -0.790456 | 15 | 11 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.895 | 1.000 | 0.699 | native_similarity | final_rank_score | -23.4373 | -0.819033 | 18 | 5 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -17.9278 | -0.85226 | 19 | 8 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -27.141 | -0.991721 | 26 | 12 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.863 | 1.000 | 0.608 | native_similarity | final_rank_score | -19.5632 | -0.788192 | 13 | 5 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -28.3877 | -0.929113 | 17 | 7 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T15 native IFP available |
T15 selection_import_t15 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -22.3314 | -0.722835 | 15 | 7 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.827 | 1.000 | 0.505 | native_similarity | final_rank_score | -23.2134 | -0.819961 | 20 | 6 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.822 | 1.000 | 0.491 | native_similarity | final_rank_score | -23.8107 | -0.944617 | 17 | 4 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.814 | 1.000 | 0.467 | native_similarity | final_rank_score | -25.4739 | -0.881399 | 18 | 10 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T20 native IFP available |
T20 selection_import_t20 |
0.812 | 1.000 | 0.463 | native_similarity | final_rank_score | -15.7779 | -0.56847 | 13 | 6 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.791 | 1.000 | 0.403 | native_similarity | final_rank_score | -17.4329 | -0.821836 | 19 | 4 | Pose |
| MK154 [H]Oc1ccc(CCc2cc(COC[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)on2)cc1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.779 | 1.000 | 0.368 | native_similarity | final_rank_score | -15.9508 | -0.667031 | 12 | 7 | Pose |