Molecular Drug Properties - Measurement and Prediction

Copyright © 2008 Wiley-VCH Verlag GmbH & Co. KGaA

Molecular Drug Properties - Measurement and Prediction

Editor(s): Raimund Mannhold

Published Online: 4 MAR 2008

Print ISBN: 9783527317554

Online ISBN: 9783527621286

DOI: 10.1002/9783527621286

Series Editor(s): Raimund Mannhold, Hugo Kubinyi, Gerd Folkers

About this Book

Product Information

About The Product

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.

Table of contents

    1. You have free access to this content
      Front Matter (pages I–XXX)

  2. Part I: Introduction

    1. Chapter 1

      A Fresh Look at Molecular Structure and Properties (pages 1–23)

      Bernard Testa, Giulio Vistoli and Alessandro Pedretti

    2. Chapter 2

      Physicochemical Properties in Drug Profiling (pages 25–52)

      Han van de Waterbeemd

  3. Part II: Electronic Properties and H-Bonding

    1. Chapter 3

      Drug Ionization and Physicochemical Profiling (pages 53–83)

      Alex Avdeef

    2. Chapter 4

      Electrotopological State Indices (pages 85–109)

      Ovidiu Ivanciuc

    3. Chapter 5

      Polar Surface Area (pages 111–126)

      Peter Ertl

    4. Chapter 6

      H-Bonding Parameterization in Quantitative Structure–Activity Relationships and Drug Design (pages 127–154)

      Oleg Raevsky

  4. Part III: Conformations

    1. Chapter 7

      Three-Dimensional Structure Generation (pages 155–181)

      Jens Sadowski

    2. Chapter 8

      Exploiting Ligand Conformations in Drug Design (pages 183–205)

      Jonas Boström and Andrew Grant

    3. Chapter 9

      Conformational Analysis of Drugs by Nuclear Magnetic Resonance Spectroscopy (pages 207–254)

      Burkhard Luy, Andreas Frank and Horst Kessler

  5. Part IV: Solubility

    1. Chapter 10

      Drug Solubility in Water and Dimethylsulfoxide (pages 255–282)

      Christopher Lipinski

    2. Chapter 11

      Challenge of Drug Solubility Prediction (pages 283–311)

      Andreas Klamt and Brian J. Smith

  6. Part V: Lipophilicity

    1. Chapter 12

      Lipophilicity: Chemical Nature and Biological Relevance (pages 313–329)

      Giulia Caron and Giuseppe Ermondi

    2. Chapter 13

      Chromatographic Approaches for Measuring Log P (pages 331–355)

      Sophie Martel, Davy Guillarme, Yveline Henchoz, Alexandra Galland, Jean-Luc Veuthey, Serge Rudaz and Pierre-Alain Carrupt

    3. Chapter 14

      Prediction of Log P with Substructure-Based Methods (pages 357–379)

      Prof. Dr. Raimund Mannhold and Claude Ostermann

    4. Chapter 15

      Prediction of Log P with Property-Based Methods (pages 381–406)

      Igor V. Tetko and Gennadiy I. Poda

    5. Chapter 16

      The Good, the Bad and the Ugly of Distribution Coefficients: Current Status, Views and Outlook (pages 407–437)

      Franco Lombardo, Bernard Faller, Marina Shalaeva, Igor Tetko and Suzanne Tilton

  7. Part VI: Drug- and Lead-likeness

    1. Chapter 17

      Properties Guiding Drug- and Lead-Likeness (pages 439–461)

      Sorel Muresan and Jens Sadowski

    1. You have free access to this content
      Index (pages 463–471)

SEARCH