TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows
نویسندگان
چکیده
منابع مشابه
Connecting proteins with drug-like compounds: Open source drug discovery workflows with BindingDB and KNIME
Today's large, public databases of protein-small molecule interaction data are creating important new opportunities for data mining and integration. At the same time, new graphical user interface-based workflow tools offer facile alternatives to custom scripting for informatics and data analysis. Here, we illustrate how the large protein-ligand database BindingDB may be incorporated into KNIME ...
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Electronic clinical quality measures (eCQMs) based on the Quality Data Model (QDM) cannot currently be executed against non-standardized electronic health record (EHR) data. To address this gap, we prototyped an implementation of a QDM-based eCQM using KNIME, an open-source platform comprising a wide array of computational workflow tools that are collectively capable of executing QDM-based logi...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2019
ISSN: 1549-9596,1549-960X
DOI: 10.1021/acs.jcim.9b00662