Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli

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• 作者：Andrey A. Toropov ; Alla P. Toropova ; Emilio Benfenati ; Giuseppina Gini ; Tomasz Puzyn ; Danuta Leszczynska ; Jerzy Leszczynski
• 关键词：QSAR ; CORAL software ; Cytotoxicity to bacterium Escherichia coli ; Metal oxide nanoparticle
• 刊名：Chemosphere
• 出版年：2012
• 出版时间：November, 2012
• 年：2012
• 卷：89
• 期：9
• 页码：1098-1102
• 全文大小：401 K

文摘

Convenient to apply and available on the Internet software CORAL () has been used to build up quantitative structure-activity relationships (QSAR) for prediction of cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli (minus logarithm of concentration for 50 % effect pEC50). In this study six random splits of the data into the training and test set were examined. It has been shown that the CORAL provides a reliable tool that could be used to build up a QSAR of the pEC50.