7 compounds in matrix
15 best compound-target hits listed
9 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 | T07 | T11 | T12 | T15 | T16 | T18 | T20 | T21 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
MK3
[H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O
|
0.898 | 0.844 | 3 | 0.90 | 0.82 | 0.82 | ||||||
|
MK33
[H]Oc1c(C)c(C)c2c(c1CC[N@@+]([H])(C)CCc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2
|
0.897 | 0.860 | 3 | 0.87 | 0.90 | 0.81 | ||||||
|
MK32
[H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@@H]1CCSS1)O2
|
0.893 | 0.888 | 2 | 0.88 | 0.89 | |||||||
|
MK3
[H]Oc1ccc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H]
|
0.875 | 0.854 | 4 | 0.86 | 0.87 | 0.82 | 0.85 | |||||
|
MK30
[H]Oc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@]3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)CC2)cc1O[H]
|
0.820 | 0.820 | 1 | 0.82 | ||||||||
|
MK30
[H]Oc1cc(/C=C/C(=O)N2CCN(C(=O)[C@]3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)CC2)ccc1O
|
0.803 | 0.803 | 1 | 0.80 | ||||||||
|
MK32
[H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@H]1CCSS1)O2
|
0.802 | 0.802 | 1 | 0.80 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.898 | 1.000 | 0.709 | native_similarity | final_rank_score | -14.6753 | -0.540843 | 19 | 9 | Pose |
| MK33 [H]Oc1c(C)c(C)c2c(c1CC[N@@+]([H])(C)CCc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.897 | 1.000 | 0.705 | native_similarity | final_rank_score | -23.2757 | -0.73038 | 21 | 7 | Pose |
| MK32 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@@H]1CCSS1)O2 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -22.6349 | -0.711398 | 21 | 4 | Pose |
| MK32 [H]Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@@H]1CCSS1)O2 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.882 | 1.000 | 0.664 | native_similarity | final_rank_score | -20.4925 | -0.702406 | 19 | 4 | Pose |
| MK3 [H]Oc1ccc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.875 | 1.000 | 0.643 | native_similarity | final_rank_score | -29.295 | -0.77832 | 17 | 4 | Pose |
| MK33 [H]Oc1c(C)c(C)c2c(c1CC[N@@+]([H])(C)CCc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.872 | 1.000 | 0.636 | native_similarity | final_rank_score | -16.1165 | -0.620977 | 13 | 4 | Pose |
| MK3 [H]Oc1ccc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H] |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -26.1446 | -0.743037 | 22 | 5 | Pose |
| MK3 [H]Oc1ccc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H] |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.854 | 1.000 | 0.584 | native_similarity | final_rank_score | -19.1031 | -0.574476 | 16 | 8 | Pose |
| MK3 [H]Oc1ccc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)cc1O[H] |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -18.3027 | -0.547023 | 19 | 8 | Pose |
| MK30 [H]Oc1ccc(/C=C/C(=O)N2CCN(C(=O)[C@@]3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)CC2)cc1O[H] |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.820 | 1.000 | 0.485 | native_similarity | final_rank_score | -17.9132 | -0.669127 | 17 | 6 | Pose |
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.818 | 1.000 | 0.481 | native_similarity | final_rank_score | -13.6335 | -0.469045 | 13 | 5 | Pose |
| MK3 [H]Oc1cc(/C=C/C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)[C@]2(C)CCc3c(C)c(O[H])c(C)c(C)c3O2)ccc1O |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.816 | 0.799 | 0.846 | native_similarity | final_rank_score | -14.9012 | -0.475892 | 13 | 8 | Pose |
| MK33 [H]Oc1c(C)c(C)c2c(c1CC[N@@+]([H])(C)CCc1ccc(N([H])S(C)(=O)=O)cc1)CCC(C)(C)O2 |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.811 | 1.000 | 0.461 | native_similarity | final_rank_score | -17.1445 | -0.587282 | 17 | 3 | Pose |
| MK30 [H]Oc1cc(/C=C/C(=O)N2CCN(C(=O)[C@]3(C)CCc4c(C)c(OC)c(C)c(C)c4O3)CC2)ccc1O |
T16 native IFP available |
T16 dockmulti_91311c650f2e_T16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -14.5395 | -0.52947 | 14 | 5 | Pose |
| MK32 [H]Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N([H])CC[N+]([H])([H])CCN([H])C(=O)CCCC[C@H]1CCSS1)O2 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -25.8198 | -0.768242 | 17 | 3 | Pose |