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
Reset
2 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 T01T03T05T09T15T16
OHD_MV-37 0.923 0.850 2 0.92 0.78
OHD_MV-37 0.889 0.795 4 0.89 0.73 0.81 0.74

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_MV-37 T01
native IFP available
 T01
selection_import_t01
 0.923 1.000 0.780 native_similarity final_rank_score -26.8286 -1.00385 18 4 Pose
OHD_MV-37 T03
native IFP available
 T03
selection_import_t03
 0.889 1.000 0.683 native_similarity final_rank_score -24.5719 -1.00985 18 12 Pose
OHD_MV-37 T15
native IFP available
 T15
selection_import_t15
 0.813 1.000 0.466 native_similarity final_rank_score -25.1809 -0.915923 14 7 Pose
OHD_MV-37 T05
native IFP available
 T05
selection_import_t05
 0.777 1.000 0.364 native_similarity final_rank_score -28.1235 -1.04564 11 9 Pose
OHD_MV-37 T16
native IFP available
 T16
selection_import_t16
 0.745 1.000 0.270 native_similarity final_rank_score -22.0048 -0.844162 14 5 Pose
OHD_MV-37 T09
native IFP available
 T09
selection_import_t09
 0.733 1.000 0.237 native_similarity final_rank_score -23.8603 -0.943704 13 5 Pose