Metal-FP: A hybrid molecular fingerprint to encode metal-based approved drugs

Metal-based drugs have historically been used for different therapeutic and diagnosis applications. The necessity to discover and develop these kinds of compounds has contributed to the creation of computational strategies to accelerate these processes, 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 presents and physicochemically describes the first open metal-based drug database (MetAP DB). In parallel, this study introduces the first molecular metal-based fingerprints (Metal-FPs) representation capable of codifying data related to the presence of metals, their valence and oxidation state, the presence of specific functional groups, and the atom connectivity of metal-based compounds. Namely, this work aims to propose a general protocol to encode descriptors of metal-based approved drugs systematically.