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Fast 3D shape screening of large chemical databases through alignment-recycling-4

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posted on 31.12.2011, 09:24 by Fabien Fontaine, Evan Bolton, Yulia Borodina, Stephen H Bryant

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Taken from "Fast 3D shape screening of large chemical databases through alignment-recycling"

http://journal.chemistrycentral.com/content/1/1/12

Chemistry Central Journal 2007;1():12-12.

Published online 6 Jun 2007

PMCID:PMC1994057.

nimoto equal to 0.73. The quality of the correlation improves as the Transform-Tanimoto threshold is decreased. Isocontours represent the distribution of alignments for each 0.01 ROCS shape Tanimoto interval. Distribution is successively partitioned at first percentile, first decile, first quartile, median, last quartile, last decile and last percentile. The scale on the side of each plot is proportional to the number of alignments in each partition.

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