Pharmacokinetics and pharmacodynamics approaches are key points in modern molecular design and development, especially for small and biotech drugs applied in medical, nutritional, agricultural, and industrial areas. Properties involved with the absorption, distribution, metabolism, and toxicity (ADMETox) of drugs could determine their success in clinical trials. There are some software and servers oriented to predict ADMETox properties for small molecules and peptides, however, their dataset is normally constructed based on the direct modulation of key targets, but their prediction in more complex systems (i.e., in vivo context) is limited . This current methodological gap points out the need to fuse different kinds of datasets and approaches to improve the capacity of future models to predict ADMETox endpoints.