1 compounds in matrix
4 best compound-target hits listed
4 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 | T09 | T20 |
|---|---|---|---|---|---|---|---|
|
Z19138088
[H]Oc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)n3-c3cccc(OC)c3)c2cc1O[H]
|
0.835 | 0.802 | 4 | 0.83 | 0.79 | 0.75 | 0.83 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z19138088 [H]Oc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)n3-c3cccc(OC)c3)c2cc1O[H] |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.835 | 1.000 | 0.529 | native_similarity | final_rank_score | -16.9942 | -0.591573 | 14 | 5 | Pose |
| Z19138088 [H]Oc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)n3-c3cccc(OC)c3)c2cc1O[H] |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.833 | 1.000 | 0.522 | native_similarity | final_rank_score | -22.3435 | -0.731579 | 16 | 4 | Pose |
| Z19138088 [H]Oc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)n3-c3cccc(OC)c3)c2cc1O[H] |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.791 | 1.000 | 0.401 | native_similarity | final_rank_score | -18.0286 | -0.716399 | 18 | 5 | Pose |
| Z19138088 [H]Oc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)n3-c3cccc(OC)c3)c2cc1O[H] |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.749 | 1.000 | 0.283 | native_similarity | final_rank_score | -24.5369 | -0.69342 | 14 | 7 | Pose |