Compound activity classes from ChEMBL for machine learning analysis
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Ten activity classes are provided that were extracted from ChEMBL version 24 for machine learning studies. Compounds are given in SMILES representations. The following selection criteria were applied. Compounds were required to be tested in a direct binding assay against a single human protein with a ChEMBL assay confidence score of 9. In addition, K<sub>i</sub> measurements had to be available. If multiple K<sub>i</sub> values were available for a compound and did not fall within the same order of magnitude, the compound was not selected. Furthermore only compounds with (mean) pK<sub>i</sub> of at least 5 were considered. Moreover, activity classes had to contain at least 200 compounds belonging to at least 50 computationally determined analog series. The 10 deposited classes consist of 243 to 941 compounds and 57 to 216 analog series.
