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Reactant-biased, product-based algorithm
developed by Smith and Pearlman can be
used to maximize library diversity and
minimize synthetic cost, as shown in these
DiverseSolutions plots. BCUT metrics are
molecular descriptors used in
DiverseSolutions to quantify drug-receptor
interaction properties and substructural
details of library compounds. The virtual
library (top left) that could be formed from
536 secondary amines and 2,061
aldehydes has 729,458 possible products
(blue), after excluding products with
undesirable physical properties. A subset of
9,600 compounds (yellow in top right plot)
selected without regard for economy is
maximally diverse, but expensive to
synthesize. A 9,600-compound library
(yellow in bottom left plot) created with a
traditional approach--using the 80 most
diverse amines and the 120 most diverse
aldehydes--is economical to produce but
has only 29.5% of the maximal diversity. A
9,600-compound library (yellow in bottom
right plot) designed with the new
algorithm, on the other hand, has 60.1% of
the maximal diversity and is as economical
to make as the library created with the
traditional approach.
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