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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5 compounds in matrix 16 best compound-target hits listed 8 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 T07T08T10T12T13T14T21T22
OHD_Leishmania_192 0.954 0.883 4 0.95 0.91 0.84 0.82
OHD_Leishmania_190 0.943 0.932 2 0.92 0.94
OHD_Leishmania_191 0.937 0.870 6 0.85 0.93 0.84 0.77 0.94 0.88
OHD_Leishmania_19 0.926 0.888 2 0.85 0.93
OHD_Leishmania_193 0.903 0.866 2 0.90 0.83

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
OHD_Leishmania_192 T10
native IFP available
 T10
selection_import_t10
 0.954 1.000 0.868 native_similarity final_rank_score -21.3887 -1.04789 16 16 Pose
OHD_Leishmania_190 T21
native IFP available
 T21
selection_import_t21
 0.943 1.000 0.836 native_similarity final_rank_score -18.6023 -1.04253 16 14 Pose
OHD_Leishmania_191 T21
native IFP available
 T21
selection_import_t21
 0.937 1.000 0.819 native_similarity final_rank_score -17.6369 -1.05551 18 16 Pose
OHD_Leishmania_191 T10
native IFP available
 T10
selection_import_t10
 0.931 1.000 0.803 native_similarity final_rank_score -24.8236 -1.0527 19 15 Pose
OHD_Leishmania_19 T21
native IFP available
 T21
selection_import_t21
 0.926 1.000 0.788 native_similarity final_rank_score -25.5435 -1.10714 17 11 Pose
OHD_Leishmania_190 T10
native IFP available
 T10
selection_import_t10
 0.921 1.000 0.774 native_similarity final_rank_score -20.8235 -1.08137 18 9 Pose
OHD_Leishmania_192 T12
native IFP available
 T12
selection_import_t12
 0.913 1.000 0.750 native_similarity final_rank_score -8.74153 -1.12048 20 13 Pose
OHD_Leishmania_193 T10
native IFP available
 T10
selection_import_t10
 0.903 1.000 0.724 native_similarity final_rank_score -25.3362 -1.00959 16 14 Pose
OHD_Leishmania_191 T22
native IFP available
 T22
selection_import_t22
 0.884 1.000 0.668 native_similarity final_rank_score -16.6114 -1.15827 22 14 Pose
OHD_Leishmania_191 T08
native IFP available
 T08
selection_import_t08
 0.853 1.000 0.580 native_similarity final_rank_score -29.867 -1.2632 13 13 Pose
OHD_Leishmania_19 T07
native IFP available
 T07
selection_import_t07
 0.851 1.000 0.574 native_similarity final_rank_score -28.1339 -1.18476 12 11 Pose
OHD_Leishmania_192 T13
native IFP available
 T13
selection_import_t13
 0.844 1.000 0.554 native_similarity final_rank_score -27.2905 -1.19447 19 10 Pose
OHD_Leishmania_191 T13
native IFP available
 T13
selection_import_t13
 0.842 1.000 0.548 native_similarity final_rank_score -30.5375 -1.34129 20 15 Pose
OHD_Leishmania_193 T14
native IFP available
 T14
selection_import_t14
 0.828 1.000 0.508 native_similarity final_rank_score -24.1014 -0.995123 12 10 Pose
OHD_Leishmania_192 T14
native IFP available
 T14
selection_import_t14
 0.821 1.000 0.489 native_similarity final_rank_score -19.5142 -0.89277 13 8 Pose
OHD_Leishmania_191 T14
native IFP available
 T14
selection_import_t14
 0.772 1.000 0.347 native_similarity final_rank_score -19.3626 -0.86664 11 8 Pose