Identification of the Core Chemical Structure in SureChEMBL Patents

The SureChEMBL database provides open access to 17 million chemical entities mentioned in 14 patents published since 1970. However, alongside with molecules covered by patent claims, the is full of starting materials and intermediate products little pharmacological relevance. Herein, we introduce a new filtering protocol automatically select core structures best representing congeneric series pharmacologically relevant patents. first validated against selection 890 for which total 51,738 manually curated are deposited ChEMBL. Our was able 92.5% ChEMBL from all 270,968 those Subsequently, applied 240,988 US 9,111,706 available SureChEMBL. unsupervised process selected 5,949,214 (65.3% number molecules) that form highly 188,795 (78.3% patents). A version enriched relevance download at https://ftp.ebi.ac.uk/pub/databases/chembl/SureChEMBLccs.