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10.1186/s13321-016-0125-7 http://scihub22266oqcxt.onion/10.1186/s13321-016-0125-7 C4779235!4779235!26949417     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=26949417&cmd=llinks): Failed to open stream: HTTP request failed! 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Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets |pdf=|usr=}}{{26949417}} gab.com Text Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets JO: J Cheminform http://www.kidney.de/pget.php?&tw=1&pmid=26949417 #FOAvip Background: Assessing compound toxicity at early stages of the drug discovery process is a crucial task to dismiss drug candidates likely to fail in clinical trials. Screening drug candidates against structural alerts, i.e. chemical fragments associated to a toxicological response prior or after being metabolized (bioactivation), has proved a valuable approach for this task. During the last decades, diverse algorithms have been proposed for the automatic derivation of structural alerts from categorical toxicity data sets. Results and conclusions: Here, the python library bioalerts is presented, which comprises functionalities for the automatic derivation of structural alerts from categorical (dichotomous), e.g. toxic/non-toxic, and continuous bioactivity data sets, e.g. \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$K_{i}$$\end{document}Ki or \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {pIC}_{50}$$\end{document}pIC50 values. The library bioalerts relies on the RDKit implementation of the circular Morgan fingerprint algorithm to compute chemical substructures, which are derived by considering radial atom neighbourhoods of increasing bond radius. In addition to the derivation of structural alerts, bioalerts provides functionalities for the calculation of unhashed (keyed) Morgan fingerprints, which can be used in predictive bioactivity modelling with the advantage of allowing for a chemically meaningful deconvolution of the chemical space. Finally, bioalerts provides functionalities for the easy visualization of the derived structural alerts. Electronic supplementary material: The online version of this article (doi:10.1186/s13321-016-0125-7) contains supplementary material, which is available to authorized users. Twit Text FOAVip Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets ????J Cheminform http://www.kidney.de/pget.php?&tw=1&pmid=26949417 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=26949417 #FOAvip English Wikipedia <ref>{{Cite pmid|26949417}}</ref> Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets #MMPMID26949417 Cortes-Ciriano I J Cheminform 2016[]; 8 (ä): ä PMID26949417show ga Background: Assessing compound toxicity at early stages of the drug discovery process is a crucial task to dismiss drug candidates likely to fail in clinical trials. Screening drug candidates against structural alerts, i.e. chemical fragments associated to a toxicological response prior or after being metabolized (bioactivation), has proved a valuable approach for this task. During the last decades, diverse algorithms have been proposed for the automatic derivation of structural alerts from categorical toxicity data sets. Results and conclusions: Here, the python library bioalerts is presented, which comprises functionalities for the automatic derivation of structural alerts from categorical (dichotomous), e.g. toxic/non-toxic, and continuous bioactivity data sets, e.g. \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$K_{i}$$\end{document}Ki or \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hbox {pIC}_{50}$$\end{document}pIC50 values. The library bioalerts relies on the RDKit implementation of the circular Morgan fingerprint algorithm to compute chemical substructures, which are derived by considering radial atom neighbourhoods of increasing bond radius. In addition to the derivation of structural alerts, bioalerts provides functionalities for the calculation of unhashed (keyed) Morgan fingerprints, which can be used in predictive bioactivity modelling with the advantage of allowing for a chemically meaningful deconvolution of the chemical space. Finally, bioalerts provides functionalities for the easy visualization of the derived structural alerts. Electronic supplementary material: The online version of this article (doi:10.1186/s13321-016-0125-7) contains supplementary material, which is available to authorized users. äBioalerts: a python library for the derivation of structural alerts fr(epmc).pdf DeepDyve Pubget Overpricing