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 | T04 | T06 | T08 |
|---|---|---|---|---|---|---|---|
|
OHD_TB2020_31
O=c1n(Cc2nc3nc(Cl)ccc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC(F)F
|
0.871 | 0.827 | 4 | 0.87 | 0.79 | 0.81 | 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_TB2020_31 O=c1n(Cc2nc3nc(Cl)ccc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC(F)F |
T02 native IFP available |
T02 dockmulti_91311c650f2e_T02 |
0.871 | 1.000 | 0.630 | native_similarity | final_rank_score | -21.7991 | -0.763217 | 20 | 1 | Pose |
| OHD_TB2020_31 O=c1n(Cc2nc3nc(Cl)ccc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC(F)F |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.844 | 1.000 | 0.553 | native_similarity | final_rank_score | -30.362 | -1.01086 | 15 | 6 | Pose |
| OHD_TB2020_31 O=c1n(Cc2nc3nc(Cl)ccc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC(F)F |
T06 native IFP available |
T06 dockmulti_91311c650f2e_T06 |
0.805 | 1.000 | 0.443 | native_similarity | final_rank_score | -26.2863 | -0.921707 | 16 | 0 | Pose |
| OHD_TB2020_31 O=c1n(Cc2nc3nc(Cl)ccc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC(F)F |
T04 native IFP available |
T04 dockmulti_91311c650f2e_T04 |
0.788 | 1.000 | 0.394 | native_similarity | final_rank_score | -19.3874 | -0.66823 | 12 | 0 | Pose |