Aqueous Drug Solubility: What Do We Measure, Calculate and QSPR Predict?
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Published:2019-02-21
Issue:5
Volume:19
Page:362-372
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ISSN:1389-5575
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Container-title:Mini-Reviews in Medicinal Chemistry
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language:en
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Short-container-title:MRMC
Author:
Raevsky Oleg A.1, Grigorev Veniamin Y.1, Polianczyk Daniel E.1, Raevskaja Olga E.1, Dearden John C.2
Affiliation:
1. Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds, Russian Academy of Science, Chernogolovka, Russian Federation 2. School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, United Kingdom
Abstract
Detailed critical analysis of publications devoted to QSPR of aqueous solubility is presented
in the review with discussion of four types of aqueous solubility (three different thermodynamic solubilities
with unknown solute structure, intrinsic solubility, solubility in physiological media at pH=7.4
and kinetic solubility), variety of molecular descriptors (from topological to quantum chemical), traditional
statistical and machine learning methods as well as original QSPR models.
Publisher
Bentham Science Publishers Ltd.
Subject
Drug Discovery,Pharmacology,General Medicine
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