The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix
Sign Up to like & getrecommendations! 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