Natural products have historically contributed to drug discovery as a source of diverse, structurally complex bioactive molecules that have evolved to fulfill specific biological functions. However, drug development from NPs is more complex, costly, and inefficient than drug development from small molecules . Similarly, the small amount of data associated with NPs has limited potential applications of ML and DL in the study of naturally occurring compounds. Initiatives such as the NuBBEDB, a virtual database of NPs and their derivatives from the Brazilian biodiversity , have paved the way for developing new NP databases and projects like LOTUS for NP storage, search, and analysis. A number of different chemoinformatics and AI applications have been proposed