Empirical and Physics-Based Calculations of Physical-Chemical Properties

E. L. Ratkova, Y. A. Abramov, I. I. Baskin, D. J. Livingstone, M. V. Fedorov, M. Withnall, I. V. Tetko

    Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

    4 Citations (Scopus)


    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.

    Original languageEnglish
    Title of host publicationIn Silico Drug Discovery Tools
    PublisherElsevier Inc.
    Number of pages36
    ISBN (Electronic)9780128032008
    ISBN (Print)9780128032015
    Publication statusPublished - 3 Jun 2017


    • Aqueous solubility
    • Chemical stability
    • Crystal structure
    • Degradation
    • Machine learning
    • Melting point
    • Octanol-water partition coefficient
    • Physics-based methods
    • PKa
    • Polymorphism
    • Statistical methods
    • Vapor pressure


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