MetAP DB and Metal-FP: a database and fingerprint framework for advancing metal-based drug discovery

Metal-based drugs have historically been used for different therapeutic and diagnostic applications. The need to advance metal-based drugs and drug candidates has contributed to the development of computational strategies to handle metal-containing chemical structures for drug discovery applications. However, most of them have limitations related to their computational cost, scalability, capacity to be used in different chemical contexts, and data accessibility. This study introduces the first...