Medicinal chemistry lens on patent data in SureChEMBL

Abstract

In the pharmaceutical industry, the patent protection of drugs and medicines is accorded particular importance because of the high costs of research and development (R&D), associated with the considerable risks inherent in the creation of novel drugs. Consequently, patents play a pivotal role in ensuring a suitable return on R&D investments, especially those directed toward clinical trials. The patent corpus has been analyzed by researchers to identify freedom-to-operate spaces for novel drug candidates. Several well-established public patent data repositories have enabled automated methodologies for extracting information on therapeutic agents. In this manuscript, we delve into one such publicly available patent database, SureChEMBL, which catalogues patents related to life sciences. Our exploration begins by evaluating the coverage of compounds within SureChEMBL in comparison to other chemical data resources. Additionally, we pinpoint critical sections of patent documents where detailed chemical annotations can be found. Next, we exhibit the compounds' potential to serve as drug candidates by evaluating their conformity to the Rule of Five (Ro5) and its extension, the beyond Ro5 (bRo5). Furthermore, we examine the development stage (preclinical or clinical) reported for these compounds as documented in public databases like ChEMBL. In summation, our investigation aims to provide an estimate of the relevance of the compounds catalogued within the SureChEMBL database in the context of the drug discovery domain.