A tree-based method for the rapid screening of chemical fingerprints.docVIP

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A tree-based method for the rapid screening of chemical fingerprints.doc

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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