Burggraaff, Lindsey (2020): Chemically Standardized Dataset of 512 Kinases for Statistical Modeling. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/uuid:6af1d9de-281f-4221-b7e1-e7c01b90dfe0

Dataset

• Medicinal and Biomolecular Chemistry
• Pharmacology and Pharmaceutical Sciences

Cheminformatics, Compound dataset, Drug discovery, Kinase, Machine learning

CC0

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by Lindsey Burggraaff

Compound dataset consisting of structures and bioactivity data (classes) for 512 kinases. Chemical structures are available as InChIKey and bioactivity data as either active (pChEMBL >= 6.5) or inactive (pChEMBL < 6.5) (the meaning of the pChEMBL value can be found on: https://www.ebi.ac.uk/chembl/). The compound structures are chemically standardised by neutralising charges, removing salts, and keeping the largest fragment. The dataset was used in training and validation of statistical models (QSAR and PCM).

• 2020-02-13 first online, published, posted

4TU.Centre for Research Data

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Leiden Academic Centre for Drug Research (LACDR), Drug Discovery and Safety