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Predicting binding affinity of CSAR ligands using both structure-based and ligand-based approaches

We report on the prediction accuracy of ligand-based (2D QSAR) and structure-based (MedusaDock) methods used both independently and in consensus for ranking the congeneric series of ligands binding to three protein targets (UK, ERK2, and CHK1) from the CSAR 2011 benchmark exercise. An ensemble of pr...

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Autori principali: Fourches, Denis, Muratov, Eugene, Ding, Feng, Dokholyan, Nikolay V., Tropsha, Alexander
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2013
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC3779696/
https://ncbi.nlm.nih.gov/pubmed/23809015
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci400216q
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