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Bioactive compound library

Bioactive compound library

Bioactive compound library

Selection of compounds from bioactive compound library using activity data from PubChem.

Manuscript in preparation.

MedChemExpressBioactive Compound Library Pluspart-A 5000 compounds>1mg availableAccessed: 2020-01-13 PubChem annotations:assay count = number of bioassay data entriesactive = total number of active flag entriesactivity outcome: active, inactive, unspecified, inconclusive Please cite:https://doi.org/10.1016/j.drudis.2022.03.008 Read excel filePAINS filterKeep: no clinicaldevelopment reportedSort byCount Target Gene IDDiscarded compoundsFiltered outSelect top 20 compoundsfor purchaseChEMBL approved drugsobtained from: https://www.probes-drugs.org/ Excel Reader (XLS)(deprecated) RDKit MoleculeCatalog Filter Nominal ValueRow Splitter Column Resorter Sorter Activity filter Retain isomer withhighest assay count Get bioactivitydata from PubChem Get PubChemIDsfor all isomers Data preparation Concatenate Concatenate (Optionalin) (deprecated) Numeric RowSplitter File Reader(deprecated) Remove compoundswith similarity = 1 MedChemExpressBioactive Compound Library Pluspart-A 5000 compounds>1mg availableAccessed: 2020-01-13 PubChem annotations:assay count = number of bioassay data entriesactive = total number of active flag entriesactivity outcome: active, inactive, unspecified, inconclusive Please cite:https://doi.org/10.1016/j.drudis.2022.03.008 Read excel filePAINS filterKeep: no clinicaldevelopment reportedSort byCount Target Gene IDDiscarded compoundsFiltered outSelect top 20 compoundsfor purchaseChEMBL approved drugsobtained from: https://www.probes-drugs.org/Excel Reader (XLS)(deprecated) RDKit MoleculeCatalog Filter Nominal ValueRow Splitter Column Resorter Sorter Activity filter Retain isomer withhighest assay count Get bioactivitydata from PubChem Get PubChemIDsfor all isomers Data preparation Concatenate Concatenate (Optionalin) (deprecated) Numeric RowSplitter File Reader(deprecated) Remove compoundswith similarity = 1

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Created by: projm
Created at: 2020-07-02
On NodePit since: 2020-07-09
Last update: 2026-01-17
Created with KNIME version: v4.4.2

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