The library of input fragments was generated from a set of structurally diverse compounds known to exhibit inhibitory effects against kinase targets, including compounds that have shown activity against the specific biological target of interest (CDK2). The data set was extracted from the ChEMBL database (version 28) using simple text searches, resulting in a set of 557 fragments (including the ones in Figure ), as obtained from 1059 compounds. The lead series compounds were obtained by a substructure search using the (imidazo(1,2-a)pyridine) central scaffold of compound 1 on the surechembl website () and yielded 138 close analogs, which is a typical number to what a drug hunting program would have access to. The data sets are available online ().