Random Versus Rational Design

Subset selection has traditionally been classified into two general categories, selections that are representative of the collection and selections that are diverse. It has been suggested that representative sets attempt to represent the density of compounds in a collection, whereas diverse sets represent the volume occupied by a compound collection. Random selection, due to its stochastic nature, leads to subsets that represent the density of a compound collection. Hamprecht has pointed out that volumes and densities in chemistry space are continuous notions, and that the compounds in that space are just a collection of points with zero total volume. 

Human Genome Project Information, U.S., website http //www.oml.gov/sci/ techresources/Human Genome/home.shtml, Department of Energy Office of Science. 

Blaney and E.J. Martin, Curr. Opin. Chem. Biol., 1997,1, 54-59. 

DesJarlais and D.K. Agrafiotis, in Chemoinformatics - From Data to Knowledge, J. Gasteiger (ed), Wiley-VCH, Weinheim, 2003. 

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Random versus Rational Design for Global Diversity... 

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