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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...
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| Udgivet i: | J Cheminform |
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| Main Authors: | , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
Springer International Publishing
2017
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5364127/ https://ncbi.nlm.nih.gov/pubmed/29086188 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-017-0208-0 |
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