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 fairmolExplorer results are being read from this database.
Compounds Docking experiments Protein structures
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4 compounds in matrix 6 best compound-target hits listed 6 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 T04T09T13T14T18T20
Z31287534 0.852 0.830 2 0.85 0.81
Z31287534 0.826 0.826 1 0.83
Z31287534 0.826 0.825 2 0.83 0.82
Z31287534 0.748 0.748 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
Z31287534 T04
native IFP available
 T04
selection_import_t04
 0.852 1.000 0.576 native_similarity final_rank_score -26.6508 -0.667301 14 1 Pose
Z31287534 T13
native IFP available
 T13
selection_import_t13
 0.826 1.000 0.502 native_similarity final_rank_score -29.6781 -0.778559 20 5 Pose
Z31287534 T14
native IFP available
 T14
selection_import_t14
 0.826 1.000 0.502 native_similarity final_rank_score -24.8637 -0.666109 17 5 Pose
Z31287534 T20
native IFP available
 T20
selection_import_t20
 0.824 1.000 0.496 native_similarity final_rank_score -19.1848 -0.501281 11 4 Pose
Z31287534 T18
native IFP available
 T18
selection_import_t18
 0.809 1.000 0.453 native_similarity final_rank_score -18.953 -0.5533 15 6 Pose
Z31287534 T09
native IFP available
 T09
selection_import_t09
 0.748 1.000 0.279 native_similarity final_rank_score -24.716 -0.67384 15 3 Pose