This first systematic overview for more than a decade is tailor-made for the medicinal chemist. All the chapters are written by experienced drug developers and include practical examples from real drug candidates. Following an introduction to global drug properties and their impact on drug research, screening and combinatorial chemistry libraries, this handbook demonstrates the best and fastest way to estimate those properties most relevant for the efficiency and pharmacokinetic performance of a drug molecule: lipophilicity, solubility, electronic properties and conformation.
Inhaltsverzeichnis
INTRODUCTION
Global drug properties
Physicochemical Properties in Drug Profiling
ELECTRONIC PROPERTIES
Drug Ionization and Physicochemical Profiling
Electrotopological state indices
Polar surface area
Calculation of Hydrogen Bonding Capabilities
CONFORMATION
3D structure generation
Ligand Conformational Sampling Techniques
Conformational analysis of drugs by NMR
SOLUBILITY
Experimental approaches to aqueous solubility
Solubility Calculation approaches
LIPOPHILICITY
Partitioning approaches for measuring log P
chromatographic approaches
Substructure-based log P calculation
Property-based log P calculation
Log D: measurement and calculation
DRUG- AND LEAD-LIKENESS
Properties guiding drug- and leadlikeness
Über den Autor
Raimund Mannhold is Professor for Molecular Drug Research at the University of Dusseldorf, Germany. His scientific interests lie with QSAR studies and related methods to determine and predict drug properties. He is a founding editor of the book series ‚Methods and Principles in Medicinal Chemistry‘ and serves on the editorial boards of several journals in the field of medicinal chemistry and drug design.
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