Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli.
Convenient to apply and available on the Internet software CORAL (http://www.insilico.eu/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.
Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milano, Italy. andrey.toropov@marionegri.it
Andrey A
AA
Toropov
Alla P
AP
Toropova
Emilio
E
Benfenati
Giuseppina
G
Gini
Tomasz
T
Puzyn
Danuta
D
Leszczynska
Jerzy
J
Leszczynski
D003603:Cytotoxins / Q000633:toxicity*; D004926:Escherichia coli / Q000187:drug effects*; D008954:Models, Biological; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D018675:Toxicity Tests / Q000295:instrumentation / Q000379:methods*
D003603:Cytotoxins