Articles with "conformer ensembles" as a keyword



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The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix

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Published in 2017 at "Journal of Cheminformatics"

DOI: 10.1186/s13321-017-0208-0

Abstract: BackgroundThe accuracy of any 3D-QSAR, Pharmacophore and 3D-similarity based chemometric target fishing models are highly dependent on a reasonable sample of active conformations. Since a number of diverse conformational sampling algorithm exist, which exhaustively generate… read more here.

Keywords: representative conformer; matrix; clustering algorithms; conformer ... See more keywords