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• W2220407339 abstract "In earlier work from our laboratory, we have described the use of the ring system and ring scaffold as descriptors. We showed that these descriptors could be used for fast compound clustering, novelty determination, compound acquisition, and combinatorial library design. Here we extend the concept to a whole family of structural descriptors with the ring system as the centerpiece. We show how this simple idea can be used to build powerful search tools for mining chemical databases in useful ways. We have also built recursive partition trees using these fragments as descriptors. We will discuss how these trees can help in analyzing complex structure−activity data." @default.
• W2220407339 created "2016-06-24" @default.
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• W2220407339 date "2006-03-16" @default.
• W2220407339 modified "2023-09-27" @default.
• W2220407339 title "A Family of Ring System-Based Structural Fragments for Use in Structure−Activity Studies: Database Mining and Recursive Partitioning" @default.
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• W2220407339 doi "https://doi.org/10.1021/ci050521b" @default.
• W2220407339 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16711726" @default.
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