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
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2 compounds in matrix 10 best compound-target hits listed 10 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 T03T04T11T12T14T15T16T19T20T21
Z49719002
[H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)c(O)c1O[H]
 0.946 0.835 5 0.81 0.94 0.73 0.75 0.95
Z49719002
[H]Oc1ccc(/C=N\Nc2ccc(Cl)nn2)c(O[H])c1O
 0.851 0.794 5 0.83 0.74 0.77 0.77 0.85

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
Z49719002
[H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)c(O)c1O[H]
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.946 1.000 0.846 native_similarity final_rank_score -21.4416 -1.29209 14 8 Pose
Z49719002
[H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)c(O)c1O[H]
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.939 1.000 0.825 native_similarity final_rank_score -23.4727 -1.42851 17 14 Pose
Z49719002
[H]Oc1ccc(/C=N\Nc2ccc(Cl)nn2)c(O[H])c1O
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.851 1.000 0.574 native_similarity final_rank_score -18.4008 -0.998788 8 6 Pose
Z49719002
[H]Oc1ccc(/C=N\Nc2ccc(Cl)nn2)c(O[H])c1O
 T04
native IFP available
 T04
dockmulti_91311c650f2e_T04
 0.834 1.000 0.525 native_similarity final_rank_score -32.1825 -1.59441 11 4 Pose
Z49719002
[H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)c(O)c1O[H]
 T03
native IFP available
 T03
dockmulti_91311c650f2e_T03
 0.814 1.000 0.469 native_similarity final_rank_score -22.4336 -1.12452 13 4 Pose
Z49719002
[H]Oc1ccc(/C=N\Nc2ccc(Cl)nn2)c(O[H])c1O
 T15
native IFP available
 T15
dockmulti_91311c650f2e_T15
 0.772 1.000 0.348 native_similarity final_rank_score -16.2351 -1.06509 9 10 Pose
Z49719002
[H]Oc1ccc(/C=N\Nc2ccc(Cl)nn2)c(O[H])c1O
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.768 1.000 0.338 native_similarity final_rank_score -18.3725 -0.990707 7 12 Pose
Z49719002
[H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)c(O)c1O[H]
 T19
native IFP available
 T19
dockmulti_91311c650f2e_T19
 0.749 1.000 0.282 native_similarity final_rank_score -27.755 -1.56383 12 8 Pose
Z49719002
[H]Oc1ccc(/C=N\Nc2ccc(Cl)nn2)c(O[H])c1O
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.743 1.000 0.267 native_similarity final_rank_score -26.4971 -1.25461 14 10 Pose
Z49719002
[H]Oc1ccc(/C=N/N([H])c2ccc(Cl)nn2)c(O)c1O[H]
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.729 1.000 0.225 native_similarity final_rank_score -20.3249 -1.02799 13 6 Pose