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 T05T09T12T16T19T20
Z56175908 0.864 0.797 3 0.83 0.86 0.69
Z56175908 0.823 0.823 1 0.82
Z56175908 0.813 0.813 1 0.81
Z56175908 0.763 0.763 1 0.76

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
Z56175908 T12
native IFP available
 T12
selection_import_t12
 0.864 1.000 0.612 native_similarity final_rank_score -27.1091 -1.08029 14 9 Pose
Z56175908 T05
native IFP available
 T05
selection_import_t05
 0.832 1.000 0.521 native_similarity final_rank_score -25.6248 -1.14937 14 5 Pose
Z56175908 T09
native IFP available
 T09
selection_import_t09
 0.823 1.000 0.495 native_similarity final_rank_score -25.4209 -1.0183 20 3 Pose
Z56175908 T20
native IFP available
 T20
selection_import_t20
 0.813 1.000 0.465 native_similarity final_rank_score -14.9996 -0.719913 8 5 Pose
Z56175908 T16
native IFP available
 T16
selection_import_t16
 0.763 1.000 0.322 native_similarity final_rank_score -23.4018 -0.92292 14 9 Pose
Z56175908 T19
native IFP available
 T19
selection_import_t19
 0.694 1.000 0.127 native_similarity final_rank_score -33.7258 -1.31548 19 4 Pose