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

Empirical and physics-based calculations of physical–chemical properties.

In: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. 2017. 393-428
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.
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Publication type Article: Edited volume or book chapter
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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
Book Volume Title Reference Module in Chemistry, Molecular Sciences and Chemical Engineering
Quellenangaben Volume: , Issue: , Pages: 393-428 Article Number: , Supplement: ,
Non-patent literature Publications
Institute(s) Institute of Structural Biology (STB)