Molecular Drug Properties. Measurement and Prediction. Methods and Principles in Medicinal Chemistry

  • ID: 2183136
  • Book
  • 502 Pages
  • John Wiley and Sons Ltd
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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. Finally, it is shown how physico–chemical drug properties guide drug– and lead–likeness.

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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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Molecular Drug Properties: Measurement and Prediction is a good read and a useful book and will provide valuable advice to the ever increasing diversity of researchers tackling the task of drug design." (Journal of Medicinal Chemistry, January 22, 2009)
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