Compound activity classes from ChEMBL for machine learning analysis

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_i measurements had to be available. If multiple K_i 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_i 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 955 compounds and 57 to 216 analog series.