4 compounds in matrix
12 best compound-target hits listed
12 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 | T08 | T09 | T11 | T13 | T15 | T16 | T17 | T18 | T19 | T20 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
Z49628846
[H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C(\C)c1cc2ccccc2o1
|
0.881 | 0.797 | 4 | 0.88 | 0.73 | 0.73 | 0.84 | ||||||||
|
Z49628846
[H]N(/N=C(\C)c1cc2ccccc2o1)/C(O)=C1\C=c2ccccc2=CC1=O
|
0.872 | 0.858 | 2 | 0.84 | 0.87 | ||||||||||
|
Z49628846
[H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C(/C)c1cc2ccccc2o1
|
0.868 | 0.802 | 5 | 0.86 | 0.79 | 0.77 | 0.87 | 0.73 | |||||||
|
Z49628846
[H]N(/N=C(/C)c1cc2ccccc2o1)/C(O)=C1\C=c2ccccc2=CC1=O
|
0.826 | 0.826 | 1 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49628846 [H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C(\C)c1cc2ccccc2o1 |
T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -29.5082 | -1.11124 | 16 | 11 | Pose |
| Z49628846 [H]N(/N=C(\C)c1cc2ccccc2o1)/C(O)=C1\C=c2ccccc2=CC1=O |
T11 native IFP available |
T11 selection_import_t11 |
0.872 | 1.000 | 0.636 | native_similarity | final_rank_score | -24.6538 | -0.944765 | 13 | 7 | Pose |
| Z49628846 [H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C(/C)c1cc2ccccc2o1 |
T17 native IFP available |
T17 selection_import_t17 |
0.868 | 1.000 | 0.622 | native_similarity | final_rank_score | -14.8555 | -0.855052 | 14 | 3 | Pose |
| Z49628846 [H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C(/C)c1cc2ccccc2o1 |
T08 native IFP available |
T08 selection_import_t08 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -30.6716 | -1.2315 | 14 | 5 | Pose |
| Z49628846 [H]N(/N=C(\C)c1cc2ccccc2o1)/C(O)=C1\C=c2ccccc2=CC1=O |
T06 native IFP available |
T06 selection_import_t06 |
0.843 | 1.000 | 0.552 | native_similarity | final_rank_score | -22.9256 | -0.898883 | 18 | 0 | Pose |
| Z49628846 [H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C(\C)c1cc2ccccc2o1 |
T20 native IFP available |
T20 selection_import_t20 |
0.841 | 1.000 | 0.546 | native_similarity | final_rank_score | -18.7802 | -0.717772 | 13 | 4 | Pose |
| Z49628846 [H]N(/N=C(/C)c1cc2ccccc2o1)/C(O)=C1\C=c2ccccc2=CC1=O |
T04 native IFP available |
T04 selection_import_t04 |
0.826 | 1.000 | 0.502 | native_similarity | final_rank_score | -23.4106 | -0.916663 | 12 | 1 | Pose |
| Z49628846 [H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C(/C)c1cc2ccccc2o1 |
T09 native IFP available |
T09 selection_import_t09 |
0.787 | 1.000 | 0.390 | native_similarity | final_rank_score | -21.7447 | -1.06862 | 14 | 5 | Pose |
| Z49628846 [H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C(/C)c1cc2ccccc2o1 |
T15 native IFP available |
T15 selection_import_t15 |
0.771 | 1.000 | 0.345 | native_similarity | final_rank_score | -17.9649 | -0.89851 | 15 | 1 | Pose |
| Z49628846 [H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C(\C)c1cc2ccccc2o1 |
T16 native IFP available |
T16 selection_import_t16 |
0.735 | 1.000 | 0.243 | native_similarity | final_rank_score | -19.9921 | -0.955608 | 10 | 6 | Pose |
| Z49628846 [H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C(\C)c1cc2ccccc2o1 |
T18 native IFP available |
T18 selection_import_t18 |
0.732 | 1.000 | 0.234 | native_similarity | final_rank_score | -18.7589 | -0.791977 | 18 | 5 | Pose |
| Z49628846 [H]Oc1cc2ccccc2cc1C(=O)N([H])/N=C(/C)c1cc2ccccc2o1 |
T19 native IFP available |
T19 selection_import_t19 |
0.725 | 1.000 | 0.215 | native_similarity | final_rank_score | -31.5412 | -1.22432 | 15 | 7 | Pose |