De novo drug design is a term used in medicinal chemistry that refers to the generation of chemical compounds using mathematical equations with the support of computational tools . The inclusion of methodologies linked to AI has allowed considerable progress in drug design in the chemical and pharmaceutical industries. The ReLeaSE application for de novo design of new chemical compounds is based on the approaches of deep learning (DL) and reinforcement learning (RL) . For the design of virtual libraries, the ReLeaSe employs the RL algorithm, which takes into account physicochemical properties, specific biological activity, and chemical complexity .