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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2 compounds in matrix 7 best compound-target hits listed 7 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 T02T06T09T11T18T20T21
Z28978240
[H]N(C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)c1nc(SCc2ccc(Cl)cc2)n([H])n1
 0.917 0.852 3 0.87 0.77 0.92
Z28978240
[H]N(C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)c1nc(SCc2ccc(Cl)cc2)n([H])n1
 0.893 0.810 4 0.89 0.76 0.75 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
Z28978240
[H]N(C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)c1nc(SCc2ccc(Cl)cc2)n([H])n1
 T20
native IFP available
 T20
selection_import_t20
 0.917 1.000 0.763 native_similarity final_rank_score -19.5593 -0.661563 13 5 Pose
Z28978240
[H]N(C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)c1nc(SCc2ccc(Cl)cc2)n([H])n1
 T02
native IFP available
 T02
selection_import_t02
 0.893 1.000 0.693 native_similarity final_rank_score -28.058 -0.961311 19 1 Pose
Z28978240
[H]N(C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)c1nc(SCc2ccc(Cl)cc2)n([H])n1
 T11
native IFP available
 T11
selection_import_t11
 0.871 1.000 0.631 native_similarity final_rank_score -22.9647 -0.816397 16 4 Pose
Z28978240
[H]N(C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)c1nc(SCc2ccc(Cl)cc2)n([H])n1
 T21
native IFP available
 T21
selection_import_t21
 0.832 1.000 0.519 native_similarity final_rank_score -27.7846 -0.854448 13 9 Pose
Z28978240
[H]N(C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)c1nc(SCc2ccc(Cl)cc2)n([H])n1
 T18
native IFP available
 T18
selection_import_t18
 0.768 1.000 0.337 native_similarity final_rank_score -21.5162 -0.715154 16 4 Pose
Z28978240
[H]N(C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)c1nc(SCc2ccc(Cl)cc2)n([H])n1
 T06
native IFP available
 T06
selection_import_t06
 0.764 1.000 0.326 native_similarity final_rank_score -25.408 -0.762105 16 0 Pose
Z28978240
[H]N(C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)c1nc(SCc2ccc(Cl)cc2)n([H])n1
 T09
native IFP available
 T09
selection_import_t09
 0.751 1.000 0.287 native_similarity final_rank_score -25.846 -0.851339 13 4 Pose