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)

    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.

    Original languageEnglish
    Title of host publicationIn Silico Drug Discovery Tools
    PublisherElsevier Inc.
    Pages393-428
    Number of pages36
    Volume3-8
    ISBN (Electronic)9780128032008
    ISBN (Print)9780128032015
    DOIs
    Publication statusPublished - 3 Jun 2017

    Keywords

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

    Fingerprint

    Dive into the research topics of 'Empirical and Physics-Based Calculations of Physical-Chemical Properties'. Together they form a unique fingerprint.

    Cite this