1 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 | T03 | T07 | T22 |
|---|---|---|---|---|---|---|
|
OHD_TC1_194
COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
|
0.864 | 0.837 | 3 | 0.86 | 0.85 | 0.79 |
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_TC1_194 COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC |
T03 native IFP available |
T03 selection_import_t03 |
0.864 | 1.000 | 0.611 | native_similarity | final_rank_score | -25.118 | -0.74453 | 20 | 4 | Pose |
| OHD_TC1_194 COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC |
T07 native IFP available |
T07 selection_import_t07 |
0.852 | 1.000 | 0.577 | native_similarity | final_rank_score | -31.7056 | -0.757962 | 18 | 2 | Pose |
| OHD_TC1_194 COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC |
T22 native IFP available |
T22 selection_import_t22 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -33.8389 | -0.828577 | 20 | 9 | Pose |