In Silico research on toxicology methods and applications

In silico toxicology is a field that evaluates the toxic effects of chemicals using computers and mathematical models. Time and cost in toxicology studies and a more environmentally and human health-friendly approach by reducing the use of animals to provide a better understanding of the world's population. The implementation of these methods has been expanding rapidly in recent years. In silico toxicology is performed using many different methods and software. These methods mainly include QSAR (quantitative structure-activity relationship) modeling, smart systems, virtual screening, protein-ligand interaction analysis and high-throughput screening (HTS). Furthermore, each of these methods provides a different approach to the prediction of toxicological data. QSAR modeling attempts to predict the toxicity of a chemical by analyzing its structure. Intelligent systems can predict the possible effects of a chemical by analyzing toxicological data using artificial intelligence techniques. Similarly, virtual screening attempts to predict the toxic effects of a chemical by analyzing the structure of proteins with which it interacts. Protein-ligand interaction analysis also contributes to the prediction of toxic effects of a chemical by examining its interaction with a protein.In silico toxicology software includes DEREK, Toxtree, T.E.S.T, OECD QSAR Toolbox and Leadscope. These software are designed for different toxicological indications and are generally open source. In conclusion, in silico toxicology is a laternative research approach that is beginning to replace traditional approaches in the field of toxicology. These methods offer a fast, low-cost and more efficient method for the evaluation of toxicological data. In this thesis, the comparison, general uses, advantages and disadvantages of in silico toxicological methods and software, which have developed rapidly in recent years, would be summarized, no adverse effect observed level (NOAEL) values of two different substances determined based on the literature data would be calculated by QSAR method and a software language Python, QSAR Toolbox and ToxTree software and their accuracy would be evaluated by comparing with traditional toxicological methods.