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 14 best compound-target hits listed 14 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 T02T04T06T07T08T09T10T11T12T13T14T16T20T21
Z49724748
[H]Oc1ccc(/C=N\N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O)c1O[H]
 0.952 0.846 7 0.79 0.78 0.95 0.88 0.82 0.79 0.91
Z49724748
[H]Oc1ccc(/C=N/N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O[H])c1O
 0.913 0.845 7 0.86 0.82 0.79 0.91 0.87 0.76 0.90

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
Z49724748
[H]Oc1ccc(/C=N\N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O)c1O[H]
 T10
native IFP available
 T10
dockmulti_91311c650f2e_T10
 0.952 1.000 0.864 native_similarity final_rank_score -27.3164 -1.08555 17 11 Pose
Z49724748
[H]Oc1ccc(/C=N/N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O[H])c1O
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.913 1.000 0.753 native_similarity final_rank_score -30.4239 -1.22318 17 10 Pose
Z49724748
[H]Oc1ccc(/C=N\N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O)c1O[H]
 T21
native IFP available
 T21
dockmulti_91311c650f2e_T21
 0.912 1.000 0.748 native_similarity final_rank_score -22.3148 -0.871578 15 9 Pose
Z49724748
[H]Oc1ccc(/C=N/N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O[H])c1O
 T20
native IFP available
 T20
dockmulti_91311c650f2e_T20
 0.898 1.000 0.710 native_similarity final_rank_score -21.0622 -0.746741 11 4 Pose
Z49724748
[H]Oc1ccc(/C=N\N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O)c1O[H]
 T12
native IFP available
 T12
dockmulti_91311c650f2e_T12
 0.881 1.000 0.661 native_similarity final_rank_score -25.7106 -1.07077 19 8 Pose
Z49724748
[H]Oc1ccc(/C=N/N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O[H])c1O
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.868 1.000 0.623 native_similarity final_rank_score -19.929 -0.849231 11 7 Pose
Z49724748
[H]Oc1ccc(/C=N/N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O[H])c1O
 T02
native IFP available
 T02
dockmulti_91311c650f2e_T02
 0.864 1.000 0.612 native_similarity final_rank_score -21.7011 -0.856576 18 7 Pose
Z49724748
[H]Oc1ccc(/C=N\N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O)c1O[H]
 T13
native IFP available
 T13
dockmulti_91311c650f2e_T13
 0.823 1.000 0.493 native_similarity final_rank_score -25.3702 -0.998372 15 10 Pose
Z49724748
[H]Oc1ccc(/C=N/N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O[H])c1O
 T04
native IFP available
 T04
dockmulti_91311c650f2e_T04
 0.817 1.000 0.478 native_similarity final_rank_score -26.0646 -0.932501 11 6 Pose
Z49724748
[H]Oc1ccc(/C=N/N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O[H])c1O
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.791 1.000 0.402 native_similarity final_rank_score -21.0957 -0.887711 16 0 Pose
Z49724748
[H]Oc1ccc(/C=N\N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O)c1O[H]
 T07
native IFP available
 T07
dockmulti_91311c650f2e_T07
 0.790 1.000 0.399 native_similarity final_rank_score -28.1398 -1.12691 10 8 Pose
Z49724748
[H]Oc1ccc(/C=N\N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O)c1O[H]
 T14
native IFP available
 T14
dockmulti_91311c650f2e_T14
 0.786 1.000 0.388 native_similarity final_rank_score -23.3714 -0.797584 12 7 Pose
Z49724748
[H]Oc1ccc(/C=N\N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O)c1O[H]
 T09
native IFP available
 T09
dockmulti_91311c650f2e_T09
 0.780 1.000 0.371 native_similarity final_rank_score -23.1451 -1.04772 15 7 Pose
Z49724748
[H]Oc1ccc(/C=N/N([H])C(=O)CSc2cc(C)c(Br)cc2C)c(O[H])c1O
 T16
native IFP available
 T16
dockmulti_91311c650f2e_T16
 0.760 1.000 0.315 native_similarity final_rank_score -18.5831 -0.745553 15 4 Pose