The Discovery of Novel Antimalarial Compounds Enabled by QSAR-based Virtual Screening

Quantitative structure–activity relationship (QSAR) models have been developed for a dataset of 3133 compounds defined as either active or inactive against P. falciparum. Since the dataset was strongly biased towards inactive compounds, different sampling approaches were employed to balance the rati...

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Hauptverfasser: Zhang, Liying, Fourches, Denis, Sedykh, Alexander, Zhu, Hao, Golbraikh, Alexander, Ekins, Sean, Clark, Julie, Connelly, Michele C., Sigal, Martina, Hodges, Dena, Guiguemde, Armand, Guy, R. Kiplin, Tropsha, Alexander
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2013
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Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3644566/
https://ncbi.nlm.nih.gov/pubmed/23252936
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci300421n
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