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TeachOpenCADD

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

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.

URL: Zenodo DOI https://doi.org/10.5281/zenodo.3475085

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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Created by: michele
Created at: 2019-01-10
On NodePit since: 2022-06-02
Last update: 2024-11-18
Created with KNIME version: v5.2.3
Tags: ChEMBL queryPDB queryMolecular filteringUnwanted substructuresLipinski's rule of fiveSimilarity searchCompound clusteringMaximum common substructureMachine learning

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