2 compounds in matrix
6 best compound-target hits listed
6 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 | T08 | T12 | T14 | T18 |
|---|---|---|---|---|---|---|---|---|---|
|
OHD_MAC_48
[H]OCCCOc1ccc(N([H])c2c3c(nc[n+]2[H])/c(=N/[N+]([H])=C/c2ccc(O[H])c(OC)c2)ncn3[H])cc1
|
0.901 | 0.833 | 2 | 0.90 | 0.76 | ||||
|
OHD_MAC_48
[H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(OC)c4)ncnc23)cc1
|
0.889 | 0.837 | 4 | 0.87 | 0.89 | 0.81 | 0.78 |
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_48 [H]OCCCOc1ccc(N([H])c2c3c(nc[n+]2[H])/c(=N/[N+]([H])=C/c2ccc(O[H])c(OC)c2)ncn3[H])cc1 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -21.8149 | -0.84252 | 17 | 10 | Pose |
| OHD_MAC_48 [H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(OC)c4)ncnc23)cc1 |
T03 native IFP available |
T03 dockmulti_91311c650f2e_T03 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -20.9136 | -0.72534 | 18 | 6 | Pose |
| OHD_MAC_48 [H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(OC)c4)ncnc23)cc1 |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.869 | 1.000 | 0.627 | native_similarity | final_rank_score | -19.3286 | -0.801565 | 18 | 5 | Pose |
| OHD_MAC_48 [H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(OC)c4)ncnc23)cc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -35.3116 | -1.10835 | 20 | 9 | Pose |
| OHD_MAC_48 [H]OCCCOc1ccc(N([H])c2ncnc3c(N/N=C/c4ccc(O[H])c(OC)c4)ncnc23)cc1 |
T18 native IFP available |
T18 dockmulti_91311c650f2e_T18 |
0.777 | 1.000 | 0.362 | native_similarity | final_rank_score | -14.31 | -0.469225 | 13 | 2 | Pose |
| OHD_MAC_48 [H]OCCCOc1ccc(N([H])c2c3c(nc[n+]2[H])/c(=N/[N+]([H])=C/c2ccc(O[H])c(OC)c2)ncn3[H])cc1 |
T14 native IFP available |
T14 dockmulti_91311c650f2e_T14 |
0.765 | 1.000 | 0.327 | native_similarity | final_rank_score | -17.4927 | -0.776838 | 14 | 11 | Pose |