5 compounds in matrix
9 best compound-target hits listed
6 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 | T08 | T09 | T11 | T15 | T19 | T21 |
|---|---|---|---|---|---|---|---|---|---|
|
GemmaOHDUnisi_3
[H]OB(O[H])c1ccc(C(=O)N([H])c2ccc(OC)c(S(=O)(=O)N([H])c3ccc(OC)cc3)c2)s1
|
0.893 | 0.893 | 1 | 0.89 | |||||
|
GemmaOHDUnisi_36
[H]Oc1ccc(-c2cc3cc(/C=C/C(=O)c4ccc(O[H])cc4O[H])ccc3n2C)cc1
|
0.886 | 0.795 | 3 | 0.80 | 0.70 | 0.89 | |||
|
GemmaOHDUnisi_38
[H]Oc1ccc(C(=O)/C=C/c2ccc3oc(-c4ccccc4)cc3c2)c(O)c1
|
0.880 | 0.823 | 3 | 0.80 | 0.79 | 0.88 | |||
|
GemmaOHDUnisi_30
[H]Oc1ccc(C(=O)/C=C/c2ccc3c(ccn3[H])c2)c(O)c1
|
0.784 | 0.784 | 1 | 0.78 | |||||
|
GemmaOHDUnisi_34
[H]Oc1ccc(-c2cc3cc(/C=C/C(=O)c4ccccc4)ccc3o2)cc1
|
0.751 | 0.751 | 1 | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GemmaOHDUnisi_3 [H]OB(O[H])c1ccc(C(=O)N([H])c2ccc(OC)c(S(=O)(=O)N([H])c3ccc(OC)cc3)c2)s1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.893 | 1.000 | 0.695 | native_similarity | final_rank_score | -18.4651 | -0.781534 | 17 | 5 | Pose |
| GemmaOHDUnisi_36 [H]Oc1ccc(-c2cc3cc(/C=C/C(=O)c4ccc(O[H])cc4O[H])ccc3n2C)cc1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.886 | 1.000 | 0.674 | native_similarity | final_rank_score | -22.6513 | -0.81077 | 14 | 7 | Pose |
| GemmaOHDUnisi_38 [H]Oc1ccc(C(=O)/C=C/c2ccc3oc(-c4ccccc4)cc3c2)c(O)c1 |
T21 native IFP available |
T21 dockmulti_91311c650f2e_T21 |
0.880 | 1.000 | 0.656 | native_similarity | final_rank_score | -20.5123 | -0.68663 | 15 | 5 | Pose |
| GemmaOHDUnisi_36 [H]Oc1ccc(-c2cc3cc(/C=C/C(=O)c4ccc(O[H])cc4O[H])ccc3n2C)cc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.799 | 1.000 | 0.425 | native_similarity | final_rank_score | -26.92 | -1.02158 | 15 | 4 | Pose |
| GemmaOHDUnisi_38 [H]Oc1ccc(C(=O)/C=C/c2ccc3oc(-c4ccccc4)cc3c2)c(O)c1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.797 | 1.000 | 0.419 | native_similarity | final_rank_score | -32.3744 | -1.26118 | 13 | 6 | Pose |
| GemmaOHDUnisi_38 [H]Oc1ccc(C(=O)/C=C/c2ccc3oc(-c4ccccc4)cc3c2)c(O)c1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.793 | 1.000 | 0.409 | native_similarity | final_rank_score | -23.6271 | -0.956451 | 17 | 4 | Pose |
| GemmaOHDUnisi_30 [H]Oc1ccc(C(=O)/C=C/c2ccc3c(ccn3[H])c2)c(O)c1 |
T09 native IFP available |
T09 dockmulti_91311c650f2e_T09 |
0.784 | 1.000 | 0.383 | native_similarity | final_rank_score | -24.1471 | -1.17601 | 15 | 5 | Pose |
| GemmaOHDUnisi_34 [H]Oc1ccc(-c2cc3cc(/C=C/C(=O)c4ccccc4)ccc3o2)cc1 |
T15 native IFP available |
T15 dockmulti_91311c650f2e_T15 |
0.751 | 1.000 | 0.289 | native_similarity | final_rank_score | -23.0506 | -0.903914 | 16 | 1 | Pose |
| GemmaOHDUnisi_36 [H]Oc1ccc(-c2cc3cc(/C=C/C(=O)c4ccc(O[H])cc4O[H])ccc3n2C)cc1 |
T19 native IFP available |
T19 dockmulti_91311c650f2e_T19 |
0.702 | 1.000 | 0.148 | native_similarity | final_rank_score | -28.1075 | -0.949378 | 20 | 5 | Pose |