A Family of Ring System-Based Structural Fragments for Use in Structure−Activity Studies:  Database Mining and Recursive Partitioning

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 t...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2006-05, Vol.46 (3), p.1069-1077
Main Authors: Nilakantan, Ramaswamy, Nunn, David S, Greenblatt, Lynne, Walker, Gary, Haraki, Kevin, Mobilio, Dominick
Format: Article
Language:English
Subjects:
Analytical chemistry
Chemical compounds
Data base management systems
Data mining
Drug Design
Information Storage and Retrieval
Structure-Activity Relationship
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Summary: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.
ISSN:1549-9596
1549-960X
DOI:10.1021/ci050521b