%0 Generic
%A Burggraaff, Lindsey
%D 2020
%T Chemically Standardized Dataset of 512 Kinases for Statistical Modeling
%U https://data.4tu.nl/articles/dataset/Chemically_Standardized_Dataset_of_512_Kinases_for_Statistical_Modeling/12702779/1
%R 10.4121/uuid:6af1d9de-281f-4221-b7e1-e7c01b90dfe0
%K Cheminformatics
%K Compound dataset
%K Drug discovery
%K Kinase
%K Machine learning
%X 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).
%I 4TU.Centre for Research Data