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TeachOpenCADD - a teaching platform for computer-aided drug design using KNIME

ChEMBL query PDB query Molecular filtering Unwanted substructures Lipinski's rule of five +4

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Workflow preview
The TeachOpenCADD KNIME (v1.0.3) pipeline consists of eight inter-connected workflows (W1-8) , each containing one topic in computer-aided drug design. The pipeline is illustrated using the epidermal growth factor receptor (EGFR), but can easily be applied to other targets of interest. Topics include how to fetch, filter and analyze compound data associated with a query targe.
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