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 Docking_panel_21Explorer results are being read from this database.
Compounds Docking experiments Protein structures
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2 compounds in matrix 4 best compound-target hits listed 4 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 T04T06T08T11
Z31546448
[H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@H](CCSC)N([H])S(=O)(=O)c1ccc(C)cc1
 0.929 0.892 2 0.85 0.93
Z31546448
[H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1
 0.823 0.816 2 0.81 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
Z31546448
[H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@H](CCSC)N([H])S(=O)(=O)c1ccc(C)cc1
 T11
native IFP available
 T11
dockmulti_91311c650f2e_T11
 0.929 1.000 0.799 native_similarity final_rank_score -17.2005 -0.653255 17 5 Pose
Z31546448
[H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@H](CCSC)N([H])S(=O)(=O)c1ccc(C)cc1
 T08
native IFP available
 T08
dockmulti_91311c650f2e_T08
 0.855 1.000 0.585 native_similarity final_rank_score -24.1932 -0.836332 18 12 Pose
Z31546448
[H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1
 T06
native IFP available
 T06
dockmulti_91311c650f2e_T06
 0.823 1.000 0.495 native_similarity final_rank_score -16.1468 -0.653324 19 4 Pose
Z31546448
[H]N(C(=O)c1csc(N2CCOCC2)n1)N([H])C(=O)[C@@H](CCSC)NS(=O)(=O)c1ccc(C)cc1
 T04
native IFP available
 T04
dockmulti_91311c650f2e_T04
 0.809 1.000 0.454 native_similarity final_rank_score -22.4666 -0.689657 12 3 Pose