The health of animals, humans, and the environment are intrinsically linked. It is estimated that 60% of all human diseases originate from animals. Globally, diseases affecting food-producing animals result in a 20% decrease in production. Increasing human activity and the resulting stress on ecosystems have created novel opportunities for the emergence and spread of diseases. The rapidly growing human population also raises significant concerns for the scientific community about protecting livestock from disease and increasing livestock production to meet the growing demand. Veterinarians play a vital role in disease prevention, which is crucial for preserving the health of our planet. Veterinary medicines are essential in maintaining animal health, which is directly linked to human and environmental health. However, due to the challenges posed by multi-drug resistance and mutations in pathogen genomes, new medicines are periodically required. Drug discovery, however, is a time-consuming process that demands substantial funds, resources, and manpower. The R&D departments of most pharmaceutical companies focus on human diseases; in recent years, however, researchers have begun employing novel approaches in drug discovery for livestock due to their significant impact on human health, food security, and farmers’ livelihoods. The advent of computational methods has facilitated the investigation, design, comparison, modeling, and prediction of binding energy, as well as pharmacokinetic and pharmacodynamics predictions and led compound optimization in drug discovery programs. Therefore, harnessing the potential of vetinformatics is akin to discovering an elixir that will strengthen the One Health agenda and aid in the identification of new veterinary drugs or vaccine candidates. This chapter aims to highlight various computational resources and approaches, and their applications in veterinary medicine.