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EUbOPEN CGL GPCR Subset Selector

This workflow was designed as part of WP1 'Collection of available candidate compounds from academia and industry' within the IMI-2-funded EUbOPEN project(https://www.eubopen.org/). The workflow specifically identifies commercially available candidate GPCR ligands within the criteria set by the EUbOPEN consortium.Commercial vendors have been limited to Sigma-Aldrich, Cayman and Tocris.To reproduce the results you need to download a local copy of the ChEMBLdb in SQLite format from https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_32/ and connect to the chembl_32.db file using the SQLite Connector node.This project has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875510. The JU receives support fromthe European Union’s Horizon 2020 research and innovation programme the European Federation of Pharmaceutical Industries and Associations (EFPIA), the OntarioInstitute for Cancer Research, the Royal Institution for the Advancement of Learning McGill University, Kungliga Tekniska Hoegskolan, and Diamond Light SourceLimited. This communication reflects the views of the authors and the JU is not liable for any use that may be made of the information contained herein. Node 952Node 961Node 964Node 966Node 969Node 971Node 976Vendor compoundsNode 985Node 987Node 988Ligands per targetNode 994Node 995Selectivity Entropy Target Matrix Pareto Ranking RowID SQLite Connector StructuralSimilarity Joiner Joiner Structure-ActivityData Joiner Sorter Primary &Off-Targets ReferenceRow Filter Table Reader Joiner MolConverter SDF Writer GroupBy Column Resorter Sorter This workflow was designed as part of WP1 'Collection of available candidate compounds from academia and industry' within the IMI-2-funded EUbOPEN project(https://www.eubopen.org/). The workflow specifically identifies commercially available candidate GPCR ligands within the criteria set by the EUbOPEN consortium.Commercial vendors have been limited to Sigma-Aldrich, Cayman and Tocris.To reproduce the results you need to download a local copy of the ChEMBLdb in SQLite format from https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_32/ and connect to the chembl_32.db file using the SQLite Connector node.This project has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875510. The JU receives support fromthe European Union’s Horizon 2020 research and innovation programme the European Federation of Pharmaceutical Industries and Associations (EFPIA), the OntarioInstitute for Cancer Research, the Royal Institution for the Advancement of Learning McGill University, Kungliga Tekniska Hoegskolan, and Diamond Light SourceLimited. This communication reflects the views of the authors and the JU is not liable for any use that may be made of the information contained herein. Node 952Node 961Node 964Node 966Node 969Node 971Node 976Vendor compoundsNode 985Node 987Node 988Ligands per targetNode 994Node 995Selectivity Entropy Target Matrix Pareto Ranking RowID SQLite Connector StructuralSimilarity Joiner Joiner Structure-ActivityData Joiner Sorter Primary &Off-Targets ReferenceRow Filter Table Reader Joiner MolConverter SDF Writer GroupBy Column Resorter Sorter

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Created by: evert.homan
Created at: 2020-05-26
On NodePit since: 2025-10-14
Last update: 2025-10-14
Created with KNIME version: v5.2.6

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