2 compounds in matrix
16 best compound-target hits listed
16 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 | T05 | T06 | T07 | T09 | T10 | T11 | T12 | T13 | T14 | T17 | T18 | T19 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
MK218
[H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
|
0.941 | 0.860 | 8 | 0.81 | 0.76 | 0.83 | 0.84 | 0.94 | 0.90 | 0.88 | 0.93 | ||||||||
|
MK218
[H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H]
|
0.934 | 0.812 | 8 | 0.84 | 0.82 | 0.89 | 0.78 | 0.74 | 0.77 | 0.72 | 0.93 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK218 [H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T10 native IFP available |
T10 selection_import_t10 |
0.941 | 1.000 | 0.832 | native_similarity | final_rank_score | -28.8847 | -1.01116 | 18 | 9 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T21 native IFP available |
T21 selection_import_t21 |
0.934 | 1.000 | 0.812 | native_similarity | final_rank_score | -18.827 | -0.859307 | 15 | 12 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T22 native IFP available |
T22 selection_import_t22 |
0.925 | 1.000 | 0.786 | native_similarity | final_rank_score | -27.1386 | -1.13103 | 24 | 13 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T12 native IFP available |
T12 selection_import_t12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -23.7953 | -0.891707 | 18 | 8 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T11 native IFP available |
T11 selection_import_t11 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -21.5987 | -0.798347 | 15 | 5 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T13 native IFP available |
T13 selection_import_t13 |
0.875 | 1.000 | 0.644 | native_similarity | final_rank_score | -24.7522 | -0.93039 | 15 | 7 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T05 native IFP available |
T05 selection_import_t05 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -25.0763 | -0.909145 | 13 | 5 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T09 native IFP available |
T09 selection_import_t09 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -28.4151 | -0.996002 | 17 | 5 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T07 native IFP available |
T07 selection_import_t07 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -28.4462 | -1.07634 | 16 | 9 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T06 native IFP available |
T06 selection_import_t06 |
0.820 | 1.000 | 0.486 | native_similarity | final_rank_score | -19.682 | -0.767138 | 18 | 6 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T02 native IFP available |
T02 selection_import_t02 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -20.6112 | -0.892143 | 19 | 3 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T14 native IFP available |
T14 selection_import_t14 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -17.5204 | -0.83684 | 15 | 10 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -17.6481 | -0.77267 | 14 | 3 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T03 native IFP available |
T03 selection_import_t03 |
0.759 | 1.000 | 0.310 | native_similarity | final_rank_score | -29.1342 | -0.971001 | 15 | 5 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T17 native IFP available |
T17 selection_import_t17 |
0.736 | 1.000 | 0.246 | native_similarity | final_rank_score | -16.7004 | -0.752019 | 19 | 7 | Pose |
| MK218 [H]Oc1ccc(CCn2cc(C[C@@]3(C)CCc4c(C)c(O[H])c(C)c(C)c4O3)nn2)cc1O[H] |
T19 native IFP available |
T19 selection_import_t19 |
0.717 | 1.000 | 0.190 | native_similarity | final_rank_score | -23.5396 | -1.01685 | 22 | 9 | Pose |