KNIME workflow used to collate data for the paper 'Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning' by F. Montanari, B. Zdrazil et al., J. Cheminform., 2016, PMID: 26855674

KNIME workflow used to collate data from different sources (Open Data, in-house data) for certain protein targets of interest; further the data is filtered for certain activity endpoints, erraneous data is removed and data overlap between the different sources as well as the targets under study is determined and given as an output;

Requirements:

- Knime v2.11

- Open PHACTS Knime nodes version 1.1.0: https://github.com/openphacts/OPS-Knime

- KNIME additional community nodes: 'Trusted Community Contributions (2.11)': EMBL-EBI Nodes for KNIME; KNIME-CDK; RDKit KNIME integration

Installation:

- Download 'org.openphacts.utils.json_1.1.0.zip' into the plugins folder of your KNIME Installation. Rename .zip to .jar

- Download the workflow (zip file)

- Start your KNIME environment

- Import workflow