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 11 best compound-target hits listed 11 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 T01T02T03T10T11T15T16T18T19T20T22
Z56784505 0.922 0.847 4 0.82 0.86 0.80 0.92
Z56784505 0.900 0.804 3 0.90 0.79 0.73
Z56784505 0.897 0.858 2 0.82 0.90
Z56784505 0.823 0.808 2 0.79 0.82

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
Z56784505 T20
native IFP available
 T20
selection_import_t20
 0.922 1.000 0.778 native_similarity final_rank_score -17.1624 -0.708098 12 5 Pose
Z56784505 T11
native IFP available
 T11
selection_import_t11
 0.900 1.000 0.714 native_similarity final_rank_score -21.7569 -0.837222 14 6 Pose
Z56784505 T10
native IFP available
 T10
selection_import_t10
 0.897 1.000 0.707 native_similarity final_rank_score -16.3744 -0.811071 16 10 Pose
Z56784505 T02
native IFP available
 T02
selection_import_t02
 0.855 1.000 0.586 native_similarity final_rank_score -27.0668 -0.908399 20 2 Pose
Z56784505 T22
native IFP available
 T22
selection_import_t22
 0.823 1.000 0.495 native_similarity final_rank_score -29.5446 -0.993063 22 9 Pose
Z56784505 T03
native IFP available
 T03
selection_import_t03
 0.818 1.000 0.481 native_similarity final_rank_score -25.4677 -0.870202 16 1 Pose
Z56784505 T01
native IFP available
 T01
selection_import_t01
 0.816 1.000 0.475 native_similarity final_rank_score -24.4603 -0.823308 17 2 Pose
Z56784505 T16
native IFP available
 T16
selection_import_t16
 0.795 1.000 0.414 native_similarity final_rank_score -23.9417 -0.82762 16 3 Pose
Z56784505 T18
native IFP available
 T18
selection_import_t18
 0.793 1.000 0.408 native_similarity final_rank_score -18.7402 -0.709332 14 4 Pose
Z56784505 T15
native IFP available
 T15
selection_import_t15
 0.786 1.000 0.388 native_similarity final_rank_score -18.9964 -0.857357 16 3 Pose
Z56784505 T19
native IFP available
 T19
selection_import_t19
 0.725 1.000 0.215 native_similarity final_rank_score -31.4528 -1.07984 19 4 Pose