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 | T04 | T06 | T07 | T08 | T09 | T12 | T13 | T14 | T16 | T17 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
MK178
[H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1
|
0.887 | 0.834 | 7 | 0.86 | 0.89 | 0.88 | 0.78 | 0.74 | 0.81 | 0.89 | ||||||||
|
MK178
[H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1
|
0.886 | 0.825 | 8 | 0.88 | 0.79 | 0.83 | 0.86 | 0.84 | 0.89 | 0.74 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK178 [H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T07 native IFP available |
T07 selection_import_t07 |
0.887 | 1.000 | 0.678 | native_similarity | final_rank_score | -29.0563 | -1.12639 | 19 | 5 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T12 native IFP available |
T12 selection_import_t12 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -31.5102 | -1.23796 | 17 | 12 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T22 native IFP available |
T22 selection_import_t22 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -29.9558 | -1.1807 | 23 | 6 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T03 native IFP available |
T03 selection_import_t03 |
0.885 | 1.000 | 0.671 | native_similarity | final_rank_score | -25.1287 | -1.03355 | 15 | 8 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T13 native IFP available |
T13 selection_import_t13 |
0.876 | 1.000 | 0.646 | native_similarity | final_rank_score | -29.9339 | -1.09241 | 17 | 14 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T02 native IFP available |
T02 selection_import_t02 |
0.865 | 1.000 | 0.613 | native_similarity | final_rank_score | -27.9623 | -1.00925 | 17 | 4 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T08 native IFP available |
T08 selection_import_t08 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -30.4063 | -1.24877 | 19 | 3 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T09 native IFP available |
T09 selection_import_t09 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -25.1368 | -1.0482 | 17 | 8 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T06 native IFP available |
T06 selection_import_t06 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -19.0186 | -0.942986 | 16 | 3 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T20 native IFP available |
T20 selection_import_t20 |
0.807 | 1.000 | 0.449 | native_similarity | final_rank_score | -19.574 | -0.761878 | 14 | 5 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T04 native IFP available |
T04 selection_import_t04 |
0.790 | 1.000 | 0.400 | native_similarity | final_rank_score | -27.3155 | -1.00326 | 13 | 3 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T14 native IFP available |
T14 selection_import_t14 |
0.780 | 1.000 | 0.371 | native_similarity | final_rank_score | -23.8494 | -0.9115 | 15 | 10 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T18 native IFP available |
T18 selection_import_t18 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -24.6464 | -0.883222 | 14 | 5 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCC[N+]2([H])CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T16 native IFP available |
T16 selection_import_t16 |
0.743 | 1.000 | 0.264 | native_similarity | final_rank_score | -21.6461 | -0.90019 | 15 | 5 | Pose |
| MK178 [H]N([H])C(=S)c1ccc(OCCN2CCN(c3ncnc4c3ncn4[H])CC2)cc1 |
T17 native IFP available |
T17 selection_import_t17 |
0.738 | 1.000 | 0.250 | native_similarity | final_rank_score | -22.6348 | -0.834586 | 18 | 7 | Pose |