In Silico Toxicological Protocols Optimization for the Prediction of Toxicity of Drugs

The determination of the harmful effects of drugs on individuals, plants, animals, or the environment is essential in assessing their toxicity, making it a critical step in the drug development process. Traditionally, animal models have been used for toxicity testing. However, in vivo animal testing has its limitations, including time constraints, ethical concerns, and financial constraints. Consequently, there is a growing interest in utilizing computer-based methods for evaluating chemical toxicity. One such method is in silico toxicology, which harnesses computer tools to investigate, simulate, show, or estimate the harmfulness of several compounds. The goal of in silico toxicology is to enhance existing toxicity testing by using computational techniques to estimate toxicity, prioritize promising leads, oversee toxicity studies, and reduce the likelihood of late-stage failures in drug development. Numerous approaches are available for developing models that can predict toxicity outcomes. This chapter offers a complete summary, explanation, and comparison of the advantages and disadvantages of the current modeling techniques and algorithms for predicting toxicity. The focus is on the computational tools capable of implementing these techniques and the expert systems that use estimation models. In summary, this chapter recommends the development and construction of in silico models and briefly outlines promising avenues for future research in the field of in silico toxicity assessment.