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The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix
BACKGROUND: The 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, howe...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5364127/ https://www.ncbi.nlm.nih.gov/pubmed/29086188 http://dx.doi.org/10.1186/s13321-017-0208-0 |