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• W2115119998 abstract "Abstract Identifying the overrepresented substructures from a set of molecules with similar activity is a common task in chemical informatics. Existing substructure miners are deterministic, requiring the activity of all mined molecules to be known with high confidence. In contrast, we introduce pGraphSig, a probabilistic structure miner, which effectively mines structures from noisy data, where many molecules are labeled with their probability of being active. We benchmark pGraphSig on data from several small‐molecule high throughput screens, finding that it can more effectively identify overrepresented structures than a deterministic structure miner." @default.
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• W2115119998 date "2011-08-04" @default.
• W2115119998 modified "2023-10-16" @default.
• W2115119998 title "Probabilistic Substructure Mining From Small-Molecule Screens" @default.
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• W2115119998 doi "https://doi.org/10.1002/minf.201100058" @default.
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