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Contact-based ligand-clustering approach for the identification of active compounds in virtual screening

Evaluation of docking results is one of the most important problems for virtual screening and in silico drug design. Modern approaches for the identification of active compounds in a large data set of docked molecules use energy scoring functions. One of the general and most significant limitations...

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Bibliografiske detaljer
Main Authors: Mantsyzov, Alexey B, Bouvier, Guillaume, Evrard-Todeschi, Nathalie, Bertho, Gildas
Format: Artigo
Sprog:Inglês
Udgivet: Dove Medical Press 2012
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3459543/
https://ncbi.nlm.nih.gov/pubmed/23055752
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.2147/AABC.S30881
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