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4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening

BACKGROUND: The performance of 3D-based virtual screening similarity functions is affected by the applied conformations of compounds. Therefore, the results of 3D approaches are often less robust than 2D approaches. The application of 3D methods on multiple conformer data sets normally reduces this...

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Hlavní autoři: Jahn, Andreas, Rosenbaum, Lars, Hinselmann, Georg, Zell, Andreas
Médium: Artigo
Jazyk:Inglês
Vydáno: BioMed Central 2011
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC3156737/
https://ncbi.nlm.nih.gov/pubmed/21733172
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/1758-2946-3-23
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