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