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A tree-based method for the rapid screening of chemical fingerprints
Kristensenetal.AlgorithmsforMolecularBiology2010,5:9
/content/5/1/9
RESEARCH
OpenAccess
Atree-basedmethodfortherapidscreeningof
chemicalfingerprints
ThomasGKristensen*,JesperNielsen*,ChristianNSPedersen
Abstract
Background:Thefingerprintofamoleculeisabitstringbasedonitsstructure,constructedsuchthatstructurally
similarmoleculeswillhavesimilarfingerprints.Molecularfingerprintscanbeusedinaninitialphaseofdrug
developmentforidentifyingnoveldrugcandidatesbyscreeninglargedatabasesformoleculeswithfingerprints
similartoaqueryfingerprint.
Results:Inthispaper,wepresentamethodwhichefficientlyfindsallfin
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