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PubMed · 17062010

Relational database driven two-dimensional chemical graph analysis.

Steven J Wilkens
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Abstract

This manuscript presents a method for pre-computing and storing molecular features or ''scaffolds'' that can be used for rapid clustering of diverse compound sets within the context of a relational database based on hierarchies of scaffold structures. In addition, a method for rapid structure-based profiling of a large compound collection is demonstrated. Pre-organizing compounds by shared structural features in this way facilitates the merger of chemical features and biological data within a relational database.

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Computer GraphicsDatabases as TopicDrug Evaluation, PreclinicalModels, MolecularMolecular StructureOrganic ChemicalsJournal Article

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Steven J Wilkens. 2006. Relational database driven two-dimensional chemical graph analysis.. https://doi.org/10.1111/j.1747-0285.2006.00426.x

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