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Empirical modeling of the sodium channel inhibition caused by drugs

Empirical modeling of the sodium channel inhibition ...

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dc.contributor.author Mendyk, Aleksander [SAP20001709] pl
dc.contributor.author Wiśniowska, Barbara [SAP20002488] pl
dc.contributor.author Fijorek, Kamil pl
dc.contributor.author Glinka, Anna pl
dc.contributor.author Polak, Maciej [SAP20013956] pl
dc.contributor.author Szlęk, Jakub [SAP20002579] pl
dc.contributor.author Polak, Sebastian [SAP20002046] pl
dc.contributor.editor Murray, Alan pl
dc.date.accessioned 2015-02-11T14:33:04Z
dc.date.available 2015-02-11T14:33:04Z
dc.date.issued 2012 pl
dc.identifier.isbn 978-1-4673-2074-0 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/3029
dc.language eng pl
dc.rights Dodaję tylko opis bibliograficzny *
dc.rights.uri *
dc.title Empirical modeling of the sodium channel inhibition caused by drugs pl
dc.type BookSection pl
dc.pubinfo Piscataway : Institute of Electrical and Electronics Engineers pl
dc.description.physical 293-295 pl
dc.identifier.weblink http://www.cinc.org/archives/2012/pdf/0293.pdf pl
dc.abstract.en The aim of this work was to create extended QSAR model of the relationship between sodium channel blocking activity of the particular compound and its chemical structure together with the in vitro assay conditions. Artificial neural networks (ANNs) were chosen as modeling tools. Chemoinformatics software was used for calculation of the molecular descriptors describing the structure of the interest. Drug concentration causing 50% of the channel inhibition (IC50) was used as the modeling endpoint. The data was based on the literature search and consisted of 38 drugs and 108 records. Initial number of inputs was 110 and during the sensitivity analysis was reduced to 20. ANNs models were optimized in the extended 10-fold cross-validation scheme yielding RMSE = 0.68, NRMSE = 20.7% and R2= 0.35. Best models were ANNs ensembles combining three ANNs with their outputs averaged as a collective output of the system. pl
dc.subject.en 10-fold cross-validation pl
dc.subject.en sodium channel pl
dc.subject.en literature search pl
dc.subject.en molecular descriptors pl
dc.subject.en in-vitro assays pl
dc.subject.en empirical modeling pl
dc.subject.en drug concentration pl
dc.subject.en chemoinformatics pl
dc.description.series Computing in Cardiology, ISSN 2325-8861, eISSN 2325-887X; 39 pl
dc.description.conftype international pl
dc.identifier.eisbn 978-1-4673-2076-4 pl
dc.title.container 39th Computing in Cardiology Conference (CinC), September 9-12, 2012, Kraków, Poland pl
dc.language.container eng pl
dc.date.accession 2015-02-10 pl
dc.affiliation Wydział Nauk o Zdrowiu : Instytut Zdrowia Publicznego pl
dc.affiliation Wydział Farmaceutyczny : Zakład Farmacji Społecznej pl
dc.affiliation Wydział Farmaceutyczny : Zakład Technologii Postaci Leku i Biofarmacji pl
dc.subtype ConferenceProceedings pl


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