2 compounds in matrix
17 best compound-target hits listed
17 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 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T17 | T18 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
MK214
[H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
|
0.940 | 0.840 | 9 | 0.94 | 0.85 | 0.80 | 0.79 | 0.91 | 0.84 | 0.77 | 0.76 | 0.90 | ||||||||
|
MK214
[H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1
|
0.901 | 0.838 | 8 | 0.84 | 0.86 | 0.83 | 0.87 | 0.90 | 0.77 | 0.87 | 0.76 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK214 [H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T01 native IFP available |
T01 selection_import_t01 |
0.940 | 1.000 | 0.829 | native_similarity | final_rank_score | -22.2351 | -0.865087 | 21 | 8 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T10 native IFP available |
T10 selection_import_t10 |
0.912 | 1.000 | 0.750 | native_similarity | final_rank_score | -24.9333 | -0.93725 | 16 | 9 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T21 native IFP available |
T21 selection_import_t21 |
0.902 | 1.000 | 0.719 | native_similarity | final_rank_score | -26.8846 | -0.953192 | 17 | 11 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T12 native IFP available |
T12 selection_import_t12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -22.3766 | -0.906194 | 20 | 10 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T11 native IFP available |
T11 selection_import_t11 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -24.0477 | -0.904519 | 20 | 6 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T17 native IFP available |
T17 selection_import_t17 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -21.1377 | -0.7676 | 15 | 6 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T07 native IFP available |
T07 selection_import_t07 |
0.861 | 1.000 | 0.604 | native_similarity | final_rank_score | -38.5187 | -1.38981 | 19 | 6 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T03 native IFP available |
T03 selection_import_t03 |
0.852 | 1.000 | 0.578 | native_similarity | final_rank_score | -28.1626 | -1.03815 | 19 | 5 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T02 native IFP available |
T02 selection_import_t02 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -21.6678 | -0.870388 | 18 | 2 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T13 native IFP available |
T13 selection_import_t13 |
0.839 | 1.000 | 0.540 | native_similarity | final_rank_score | -25.7758 | -0.940866 | 19 | 8 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T08 native IFP available |
T08 selection_import_t08 |
0.834 | 1.000 | 0.525 | native_similarity | final_rank_score | -31.5346 | -1.22398 | 18 | 8 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T06 native IFP available |
T06 selection_import_t06 |
0.795 | 1.000 | 0.415 | native_similarity | final_rank_score | -18.4186 | -0.788125 | 19 | 5 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T09 native IFP available |
T09 selection_import_t09 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -25.193 | -0.915396 | 17 | 3 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T14 native IFP available |
T14 selection_import_t14 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -23.3756 | -0.82747 | 13 | 9 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T15 native IFP available |
T15 selection_import_t15 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -18.3294 | -0.794253 | 14 | 8 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T18 native IFP available |
T18 selection_import_t18 |
0.758 | 1.000 | 0.309 | native_similarity | final_rank_score | -20.1889 | -0.733449 | 13 | 6 | Pose |
| MK214 [H]Oc1cc(CCn2cc([C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc(O[H])c1 |
T19 native IFP available |
T19 selection_import_t19 |
0.755 | 1.000 | 0.301 | native_similarity | final_rank_score | -30.3951 | -1.09624 | 15 | 10 | Pose |