ChemInform Abstract: Clustering of Large Databases of Compounds: Using the MDL 'Keys' as Structural Descriptors

Autor:	Malcolm J. McGregor, Peter V. Pallai
Rok vydání:	2010
Předmět:	Chemistry Context (language use) General Medicine Data mining Cluster analysis computer.software_genre computer
Zdroj:	ChemInform. 28
ISSN:	0931-7597
DOI:	10.1002/chin.199737282
Popis:	An analysis of chemical structures from several commercially available libraries of compounds is presented with a view of acquiring compounds for screening. The Jarvis−Patrick clustering method has been applied, using the MDL “keys” as structural descriptors. The nature of the MDL keys is examined in this context, some features of the clustering algorithm are discussed, and clustering statistics are presented.
Databáze:	OpenAIRE
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