3 compounds in matrix
3 best compound-target hits listed
3 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 | T04 | T06 | T12 |
|---|---|---|---|---|---|---|
|
OHD_Leishmania_486
[H]N(CCc1cn([H])c[n+]1[H])c1nncc2ccccc12
|
0.889 | 0.889 | 1 | 0.89 | ||
|
OHD_TC1_122
[H]N(CCc1cn([H])c[n+]1[H])c1c2ccccc2cn[n+]1[H]
|
0.873 | 0.873 | 1 | 0.87 | ||
|
OHD_TC1_122
[H]N(CCc1cn([H])cn1)c1nncc2ccccc12
|
0.813 | 0.813 | 1 | 0.81 |
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_Leishmania_486 [H]N(CCc1cn([H])c[n+]1[H])c1nncc2ccccc12 |
T12 native IFP available |
T12 dockmulti_91311c650f2e_T12 |
0.889 | 1.000 | 0.683 | native_similarity | final_rank_score | -19.3015 | -1.4479 | 15 | 7 | Pose |
| OHD_TC1_122 [H]N(CCc1cn([H])c[n+]1[H])c1c2ccccc2cn[n+]1[H] |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.873 | 1.000 | 0.637 | native_similarity | final_rank_score | -21.0716 | -1.24769 | 16 | 4 | Pose |
| OHD_TC1_122 [H]N(CCc1cn([H])cn1)c1nncc2ccccc12 |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.813 | 1.000 | 0.465 | native_similarity | final_rank_score | -18.6935 | -1.23414 | 11 | 2 | Pose |