Computational Methods in Medicinal Chemistry, Pharmacology, and Toxicology is a comprehensive book that provides a state-of-the-art overview of computational methods in drug discovery, design, and toxicity prediction. The book covers a wide range of topics in computational techniques and approaches, computer applications in pharmacology and toxicology, and future perspectives on new technologies. The coverage includes molecular modeling, virtual screening, machine learning, and network pharmacology as well as examples of how these methods can be applied to the discovery of new drugs, in the optimization of drug candidates, and the assessment of drug safety and toxicity. It will be a valuable resource for researchers, practitioners, and students in the fields of pharmacology, toxicology, medicinal chemistry, bioinformatics, and systems biology.