Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction, Volume 27

Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction, Volume 27

Editor(s): Gabriele Cruciani

Published Online: 19 MAY 2006

Print ISBN: 9783527310876

Online ISBN: 9783527607679

DOI: 10.1002/3527607676

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

About this Book

This unique reference source, edited by the world's most respected expert on molecular interaction field software, covers all relevant principles of the GRID force field and its applications in medicinal chemistry. Entire chapters on 3D-QSAR, pharmacophore searches, docking studies, metabolism predictions and protein selectivity studies, among others, offer a concise overview of this emerging field. As an added bonus, this handbook includes a CD-ROM with the latest commercial versions of the GRID program and related software.

Table of contents

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  1. Part I: Introduction

  2. Part II: Pharmacodynamics

    1. Chapter 4

      FLAP: 4-Point Pharmacophore Fingerprints from GRID (pages 83–102)

      Francesca Perruccio, Jonathan S. Mason, Simone Sciabola and Massimo Baroni

  3. Part III: Pharmacokinetics

    1. Chapter 9

      Molecular Interaction Fields in ADME and Safety (pages 197–218)

      Giovanni Cianchetta, Yi Li, Robert Singleton, Meng Zhang, Marianne Wildgoose, David Rampe, Jiesheng Kang and Roy J. Vaz

    2. Chapter 10

      Progress in ADME Prediction Using GRID-Molecular Interaction Fields (pages 219–247)

      Ismael Zamora, Marianne Ridderström, Anna-Lena Ungell, Tommy Andersson and Lovisa Afzelius

    3. Chapter 11

      Rapid ADME Filters for Lead Discovery (pages 249–272)

      Tudor I. Oprea, Paolo Benedetti, Giuliano Berellini, Marius Olah, Kim Fejgin and Scott Boyer

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