Rational Drug Design

  • Donald G. Truhlar
  • W. Jeffrey Howe
  • Anthony J. Hopfinger
  • Jeff Blaney
  • Richard A. Dammkoehler

Part of the The IMA Volumes in Mathematics and its Applications book series (IMA, volume 108)

Table of contents

  1. Front Matter
    Pages i-xii
  2. Panel Discussions

    1. Dave Doherty, Bill Dunn, Graham Richards, Doug Rohrer, A. J. Hopfinger, W. J. Howe
      Pages 1-6
    2. Gordon Crippen, Simon Kearsley, Garland Marshall, Phil Portoghese, Jeff Blaney
      Pages 7-9
  3. Molecular Properties

    1. W. Graham Richards, Daniel D. Robinson
      Pages 39-49
    2. Candee C. Chambers, David J. Giesen, Gregory D. Hawkins, Christopher J. Cramer, Donald G. Truhlar, Wouter H. J. Vaes
      Pages 51-72
    3. Wynn L. Walker, David S. Goodsell, Richard E. Dickerson, Elliot M. Landaw
      Pages 81-92
  4. Receptor-Based Modeling

  5. Numerical Methods

    1. Dennis Sprous, Weidong Wang, Ganesan Ravishanker, Matthew A. Young, David L. Beveridge
      Pages 127-147
  6. Back Matter
    Pages 207-213

About this book

Introduction

Drug research and discovery are of critical importance in human health care. Computational approaches for drug lead discovery and optimization have proven successful in many recent research programs. These methods have grown in their effectiveness not only because of improved understanding of the basic science - the biological events and molecular interactions that define a target for therapeutic intervention - but also because of advances in algorithms, representations, and mathematical procedures for studying such processes. This volume surveys some of those advances. A broad landscape of high-profile topics in computer-assisted molecular design (CAMD) directed to drug design are included. Subject areas represented in the volume include receptor-based applications such as binding energy approximations, molecular docking, and de novo design; non-receptor-based applications such as molecular similarity; molecular dynamics simulations; solvation and partitioning of a solute between aqueous and nonpolar media; graph theory; non-linear multidimensional optimization, processing of information obtained from simulation studies, global optimization and search strategies, and performance enhancement through parallel computing.

Keywords

algorithms drug drug research dynamics lead research

Editors and affiliations

  • Donald G. Truhlar
    • 1
  • W. Jeffrey Howe
    • 2
  • Anthony J. Hopfinger
    • 3
  • Jeff Blaney
    • 4
  • Richard A. Dammkoehler
    • 5
  1. 1.Department of ChemistryUniversity of MinnesotaMinneapolisUSA
  2. 2.Pharmacia & Upjohn Inc.KalamazooUSA
  3. 3.Department of Medicinal Chemistry and Pharmacognocy, College of PharmacyUniversity of Illinois at ChicagoChicagoUSA
  4. 4.Metaphorics LLCPiedmontUSA
  5. 5.Department of Computer ScienceWashington UniversitySt. LouisUSA

Bibliographic information

  • DOI https://doi.org/10.1007/978-1-4612-1480-9
  • Copyright Information Springer-Verlag New York, Inc. 1999
  • Publisher Name Springer, New York, NY
  • eBook Packages Springer Book Archive
  • Print ISBN 978-1-4612-7159-8
  • Online ISBN 978-1-4612-1480-9
  • Series Print ISSN 0940-6573
  • About this book