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...

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Detalles Bibliográficos
Autores principales: Kim, Hyoungrae, Jang, Cheongyun, Yadav, Dharmendra K., Kim, Mi-hyun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2017
Materias:
Methodology
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

Internet

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

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