11 compounds in matrix
19 best compound-target hits listed
11 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 | T05 | T09 | T10 | T11 | T12 | T14 | T16 | T18 | T20 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_219 | 0.922 | 0.922 | 1 | 0.92 | ||||||||||
| KB_chagas_214 | 0.907 | 0.905 | 2 | 0.90 | 0.91 | |||||||||
| KB_chagas_218 | 0.895 | 0.851 | 2 | 0.81 | 0.89 | |||||||||
| KB_Leish_24 | 0.886 | 0.886 | 1 | 0.89 | ||||||||||
| KB_chagas_210 | 0.876 | 0.842 | 2 | 0.88 | 0.81 | |||||||||
| KB_chagas_217 | 0.856 | 0.814 | 2 | 0.86 | 0.77 | |||||||||
| KB_chagas_212 | 0.853 | 0.853 | 1 | 0.85 | ||||||||||
| KB_chagas_217 | 0.837 | 0.812 | 3 | 0.78 | 0.84 | 0.82 | ||||||||
| KB_chagas_219 | 0.810 | 0.797 | 2 | 0.81 | 0.79 | |||||||||
| KB_chagas_211 | 0.770 | 0.749 | 2 | 0.77 | 0.73 | |||||||||
| KB_chagas_217 | 0.769 | 0.769 | 1 | 0.77 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_chagas_219 | T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -27.5158 | -0.968212 | 18 | 8 | Pose |
| KB_chagas_214 | T12 native IFP available |
T12 selection_import_t12 |
0.907 | 1.000 | 0.734 | native_similarity | final_rank_score | -28.0363 | -0.964661 | 16 | 10 | Pose |
| KB_chagas_214 | T10 native IFP available |
T10 selection_import_t10 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -23.3835 | -0.804942 | 16 | 11 | Pose |
| KB_chagas_218 | T11 native IFP available |
T11 selection_import_t11 |
0.895 | 1.000 | 0.699 | native_similarity | final_rank_score | -25.7046 | -0.997004 | 14 | 7 | Pose |
| KB_Leish_24 | T22 native IFP available |
T22 selection_import_t22 |
0.886 | 1.000 | 0.675 | native_similarity | final_rank_score | -23.5555 | -1.00638 | 21 | 13 | Pose |
| KB_chagas_210 | T11 native IFP available |
T11 selection_import_t11 |
0.876 | 1.000 | 0.647 | native_similarity | final_rank_score | -21.6843 | -0.930461 | 15 | 4 | Pose |
| KB_chagas_217 | T03 native IFP available |
T03 selection_import_t03 |
0.856 | 1.000 | 0.588 | native_similarity | final_rank_score | -25.5021 | -1.1699 | 15 | 7 | Pose |
| KB_chagas_212 | T05 native IFP available |
T05 selection_import_t05 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -27.0144 | -1.21694 | 18 | 11 | Pose |
| KB_chagas_217 | T16 native IFP available |
T16 selection_import_t16 |
0.837 | 1.000 | 0.534 | native_similarity | final_rank_score | -22.3742 | -0.995709 | 16 | 6 | Pose |
| KB_chagas_217 | T20 native IFP available |
T20 selection_import_t20 |
0.824 | 1.000 | 0.496 | native_similarity | final_rank_score | -19.2982 | -0.861592 | 11 | 5 | Pose |
| KB_chagas_219 | T05 native IFP available |
T05 selection_import_t05 |
0.810 | 1.000 | 0.457 | native_similarity | final_rank_score | -25.3925 | -0.971899 | 15 | 5 | Pose |
| KB_chagas_210 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -17.7476 | -0.784791 | 15 | 3 | Pose |
| KB_chagas_218 | T05 native IFP available |
T05 selection_import_t05 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -32.0802 | -1.19389 | 13 | 7 | Pose |
| KB_chagas_219 | T09 native IFP available |
T09 selection_import_t09 |
0.785 | 1.000 | 0.386 | native_similarity | final_rank_score | -20.5087 | -0.915901 | 18 | 2 | Pose |
| KB_chagas_217 | T11 native IFP available |
T11 selection_import_t11 |
0.776 | 1.000 | 0.359 | native_similarity | final_rank_score | -20.7791 | -1.04653 | 16 | 6 | Pose |
| KB_chagas_217 | T18 native IFP available |
T18 selection_import_t18 |
0.772 | 1.000 | 0.348 | native_similarity | final_rank_score | -18.6873 | -0.896072 | 9 | 4 | Pose |
| KB_chagas_211 | T14 native IFP available |
T14 selection_import_t14 |
0.770 | 1.000 | 0.342 | native_similarity | final_rank_score | -20.5194 | -0.827186 | 15 | 5 | Pose |
| KB_chagas_217 | T14 native IFP available |
T14 selection_import_t14 |
0.769 | 1.000 | 0.340 | native_similarity | final_rank_score | -24.6603 | -1.00299 | 12 | 4 | Pose |
| KB_chagas_211 | T16 native IFP available |
T16 selection_import_t16 |
0.729 | 1.000 | 0.225 | native_similarity | final_rank_score | -18.1177 | -0.820406 | 13 | 3 | Pose |