A tree-based method for the rapid screening of chemical fingerprints
Algorithms for Molecular Biology, January 2010
Thomas G Kristensen, Jesper Nielsen, Christian NS Pedersen
The fingerprint of a molecule is a bitstring based on its structure, constructed such that structurally similar molecules will have similar fingerprints. Molecular fingerprints can be used in an initial phase of drug development for identifying novel drug candidates by screening large databases for molecules with fingerprints similar to a query fingerprint.
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