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.
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.
Produktdetails
Produktdetails
Methods and Principles in Medicinal Chemistry Vol.37
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Autorenporträt
Raimund Mannhold is Professor for Molecular Drug Research at the University of Düsseldorf, 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.
Inhaltsangabe
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 logP chromatographic approaches Substructure-based logP calculation Property-based logP calculation LogD: measurement and calculation DRUG- AND LEAD-LIKENESS Properties guiding drug- and leadlikeness
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 logP chromatographic approaches Substructure-based logP calculation Property-based logP calculation LogD: measurement and calculation DRUG- AND LEAD-LIKENESS Properties guiding drug- and leadlikeness
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