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 SELECTIONExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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7 compounds in matrix 27 best compound-target hits listed 13 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 T07T08T09T11T14T15T16T17T18T19T20T21T22
GemmaOHDUnisi_38 0.942 0.835 5 0.81 0.79 0.82 0.94 0.81
GemmaOHDUnisi_37 0.895 0.895 1 0.90
GemmaOHDUnisi_3 0.893 0.851 2 0.89 0.81
GemmaOHDUnisi_36 0.869 0.802 11 0.85 0.81 0.79 0.80 0.81 0.74 0.77 0.75 0.81 0.87 0.82
GemmaOHDUnisi_30 0.787 0.782 3 0.78 0.79 0.78
GemmaOHDUnisi_39 0.785 0.765 4 0.78 0.77 0.75 0.76
GemmaOHDUnisi_34 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.
CompoundTargetExperimentCombinedScore partIFP partIFP modeMetricDock scoreInter normContactsHB
GemmaOHDUnisi_38 T21
native IFP available
 T21
selection_import_t21
 0.942 1.000 0.834 native_similarity final_rank_score -13.4768 -0.910424 14 8 Pose
GemmaOHDUnisi_37 T21
native IFP available
 T21
selection_import_t21
 0.895 1.000 0.701 native_similarity final_rank_score -24.061 -0.887937 16 6 Pose
GemmaOHDUnisi_3 T11
native IFP available
 T11
selection_import_t11
 0.893 1.000 0.695 native_similarity final_rank_score -18.4651 -0.781534 17 5 Pose
GemmaOHDUnisi_36 T21
native IFP available
 T21
selection_import_t21
 0.869 1.000 0.626 native_similarity final_rank_score -27.3469 -1.01701 17 8 Pose
GemmaOHDUnisi_36 T07
native IFP available
 T07
selection_import_t07
 0.855 1.000 0.585 native_similarity final_rank_score -21.2439 -1.05744 14 6 Pose
GemmaOHDUnisi_36 T22
native IFP available
 T22
selection_import_t22
 0.822 1.000 0.491 native_similarity final_rank_score -26.5805 -1.06073 21 8 Pose
GemmaOHDUnisi_38 T18
native IFP available
 T18
selection_import_t18
 0.820 1.000 0.485 native_similarity final_rank_score -18.51 -0.896093 17 4 Pose
GemmaOHDUnisi_38 T22
native IFP available
 T22
selection_import_t22
 0.814 1.000 0.468 native_similarity final_rank_score -24.8121 -1.12272 18 10 Pose
GemmaOHDUnisi_36 T20
native IFP available
 T20
selection_import_t20
 0.812 1.000 0.463 native_similarity final_rank_score -19.6333 -0.693471 13 4 Pose
GemmaOHDUnisi_3 T18
native IFP available
 T18
selection_import_t18
 0.809 1.000 0.453 native_similarity final_rank_score -17.2984 -0.682259 15 6 Pose
GemmaOHDUnisi_38 T08
native IFP available
 T08
selection_import_t08
 0.808 1.000 0.452 native_similarity final_rank_score -32.9059 -1.32071 14 6 Pose
GemmaOHDUnisi_36 T16
native IFP available
 T16
selection_import_t16
 0.807 1.000 0.450 native_similarity final_rank_score -23.9867 -0.869189 18 6 Pose
GemmaOHDUnisi_36 T08
native IFP available
 T08
selection_import_t08
 0.806 1.000 0.445 native_similarity final_rank_score -37.1559 -1.28064 15 6 Pose
GemmaOHDUnisi_36 T15
native IFP available
 T15
selection_import_t15
 0.804 1.000 0.441 native_similarity final_rank_score -16.9261 -0.895256 16 5 Pose
GemmaOHDUnisi_38 T11
native IFP available
 T11
selection_import_t11
 0.793 1.000 0.409 native_similarity final_rank_score -23.6271 -0.956451 17 4 Pose
GemmaOHDUnisi_36 T09
native IFP available
 T09
selection_import_t09
 0.791 1.000 0.403 native_similarity final_rank_score -24.4899 -0.928736 14 6 Pose
GemmaOHDUnisi_30 T08
native IFP available
 T08
selection_import_t08
 0.787 1.000 0.392 native_similarity final_rank_score -28.4236 -1.52526 14 4 Pose
GemmaOHDUnisi_39 T08
native IFP available
 T08
selection_import_t08
 0.785 1.000 0.385 native_similarity final_rank_score -31.5302 -1.21642 15 6 Pose
GemmaOHDUnisi_30 T09
native IFP available
 T09
selection_import_t09
 0.784 1.000 0.383 native_similarity final_rank_score -25.0233 -1.23715 15 5 Pose
GemmaOHDUnisi_30 T07
native IFP available
 T07
selection_import_t07
 0.776 1.000 0.359 native_similarity final_rank_score -27.5687 -1.4367 13 6 Pose
GemmaOHDUnisi_39 T14
native IFP available
 T14
selection_import_t14
 0.774 1.000 0.353 native_similarity final_rank_score -9.70627 -0.822248 17 7 Pose
GemmaOHDUnisi_36 T18
native IFP available
 T18
selection_import_t18
 0.774 1.000 0.353 native_similarity final_rank_score -17.359 -0.777914 14 4 Pose
GemmaOHDUnisi_39 T18
native IFP available
 T18
selection_import_t18
 0.756 1.000 0.302 native_similarity final_rank_score -16.5493 -0.711274 14 5 Pose
GemmaOHDUnisi_34 T15
native IFP available
 T15
selection_import_t15
 0.751 1.000 0.289 native_similarity final_rank_score -23.0506 -0.903914 16 1 Pose
GemmaOHDUnisi_39 T16
native IFP available
 T16
selection_import_t16
 0.747 1.000 0.276 native_similarity final_rank_score -21.0698 -0.798165 13 6 Pose
GemmaOHDUnisi_36 T19
native IFP available
 T19
selection_import_t19
 0.746 1.000 0.274 native_similarity final_rank_score -29.5785 -1.08489 21 6 Pose
GemmaOHDUnisi_36 T17
native IFP available
 T17
selection_import_t17
 0.739 1.000 0.254 native_similarity final_rank_score -20.4118 -0.778291 17 8 Pose