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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
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
Language
english
Publication Year
2017
HGF-reported in Year
2017
Book Volume Title
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering
Quellenangaben
Pages: 393-428
Institute(s)
Institute of Structural Biology (STB)
POF-Topic(s)
30203 - Molecular Targets and Therapies
Research field(s)
Enabling and Novel Technologies
PSP Element(s)
G-503000-001
Erfassungsdatum
2019-02-12