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

摘要

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 enough conformers, however model building methods relies on explicit number of common conformers.