FAIRMol

Reverse docking explorer

Search one compound across many targets or scan the strongest compound-target pairs in the active database. The combined reverse-docking score uses a normalized docking-score estimator together with an interaction-fingerprint component.

DB Docking_panel_21Explorer results are being read from this database.
Compounds Docking experiments Protein structures
Reset
2 compounds in matrix 5 best compound-target hits listed 5 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 T03T07T10T12T16
Z31277949
[H]N(/C=C1\C(=O)N(Cc2ccc(OC)cc2)C(=O)c2ccccc21)N([H])C(=O)c1cccnc1
 0.907 0.868 3 0.82 0.91 0.88
Z31277949
[H]Oc1c(/C=[N+](\[H])N([H])C(=O)c2cccnc2)c2ccccc2c(O[H])[n+]1Cc1ccc(OC)cc1
 0.801 0.773 2 0.80 0.74

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.
CompoundTargetExperimentCombinedScore partIFP partIFP modeMetricDock scoreInter normContactsHB
Z31277949
[H]N(/C=C1\C(=O)N(Cc2ccc(OC)cc2)C(=O)c2ccccc21)N([H])C(=O)c1cccnc1
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.907 1.000 0.734 native_similarity final_rank_score -24.452 -0.742972 16 9 Pose
Z31277949
[H]N(/C=C1\C(=O)N(Cc2ccc(OC)cc2)C(=O)c2ccccc21)N([H])C(=O)c1cccnc1
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.878 1.000 0.653 native_similarity final_rank_score -30.3279 -0.865903 18 9 Pose
Z31277949
[H]N(/C=C1\C(=O)N(Cc2ccc(OC)cc2)C(=O)c2ccccc21)N([H])C(=O)c1cccnc1
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.820 1.000 0.485 native_similarity final_rank_score -26.1773 -0.928242 18 3 Pose
Z31277949
[H]Oc1c(/C=[N+](\[H])N([H])C(=O)c2cccnc2)c2ccccc2c(O[H])[n+]1Cc1ccc(OC)cc1
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.801 1.000 0.432 native_similarity final_rank_score -22.5635 -0.836469 17 3 Pose
Z31277949
[H]Oc1c(/C=[N+](\[H])N([H])C(=O)c2cccnc2)c2ccccc2c(O[H])[n+]1Cc1ccc(OC)cc1
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.745 1.000 0.270 native_similarity final_rank_score -24.7008 -0.733383 14 6 Pose