1 compounds in matrix
8 best compound-target hits listed
8 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 | T08 | T09 | T11 | T12 | T14 | T15 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_49
[H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(O)c4)ncnc23)cc1
|
0.921 | 0.833 | 8 | 0.84 | 0.84 | 0.78 | 0.87 | 0.92 | 0.80 | 0.78 | 0.84 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_49 [H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(O)c4)ncnc23)cc1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.921 | 1.000 | 0.775 | native_similarity | final_rank_score | -21.8512 | -0.898716 | 17 | 10 | Pose |
| OHD_MAC_49 [H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(O)c4)ncnc23)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -11.6055 | -0.623513 | 17 | 5 | Pose |
| OHD_MAC_49 [H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(O)c4)ncnc23)cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.844 | 1.000 | 0.555 | native_similarity | final_rank_score | -16.9796 | -0.66999 | 19 | 4 | Pose |
| OHD_MAC_49 [H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(O)c4)ncnc23)cc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.837 | 1.000 | 0.533 | native_similarity | final_rank_score | -29.1722 | -1.03757 | 19 | 9 | Pose |
| OHD_MAC_49 [H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(O)c4)ncnc23)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.835 | 1.000 | 0.530 | native_similarity | final_rank_score | -12.6046 | -0.588532 | 18 | 9 | Pose |
| OHD_MAC_49 [H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(O)c4)ncnc23)cc1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -12.5711 | -0.619399 | 14 | 10 | Pose |
| OHD_MAC_49 [H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(O)c4)ncnc23)cc1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -20.9425 | -0.701889 | 15 | 4 | Pose |
| OHD_MAC_49 [H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(O)c4)ncnc23)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.777 | 1.000 | 0.364 | native_similarity | final_rank_score | -20.8325 | -0.714103 | 19 | 7 | Pose |