Аннотация:Abstract Predictive methods for physical–chemical properties are commonly used during the early stage of drug discovery, notably when identifying promising lead structures for development. This article begins with a historical overview of these methods, and background information about the role of physical–chemical properties in medicinal chemistry. Then, after a brief analysis of methodological approaches, we provide a comprehensive review of state-of-the-art approaches and their applications in the modeling of the most important and challenging properties.