Chemoinformatics in Drug Discovery

Chemoinformatics in Drug Discovery

Editor(s): Tudor I. Oprea

Published Online: 19 MAY 2005

Print ISBN: 9783527307531

Online ISBN: 9783527603749

DOI: 10.1002/3527603743

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

About this Book

This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process.
With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition.
An invaluable resource for drug developers and medicinal chemists in academia and industry.

Table of contents

    1. You have free access to this content
  1. Part I: Virtual Screening

    1. Chapter 5

      Strengths and Limitations of Pharmacophore-Based Virtual Screening (pages 117–140)

      Dragos Horvath, Boryeu Mao, Rafael Gozalbes, Frédérique Barbosa and Sherry L. Rogalski

  2. Part II: Hit and Lead Discovery

  3. Part III: Databases and Libraries

    1. Chapter 9

      WOMBAT: World of Molecular Bioactivity (pages 221–239)

      Marius Olah, Maria Mracec, Liliana Ostopovici, Ramona Rad, Alina Bora, Nicoleta Hadaruga, Ionela Olah, Magdalena Banda, Zeno Simon, Mircea Mracec and Prof. Dr. Tudor I. Oprea

  4. Part IV: Chemoinformatics Applications

    1. Chapter 13

      A Practical Strategy for Directed Compound Acquisition (pages 315–332)

      Gerald M. Maggiora, Veerabahu Shanmugasundaram, Michael S. Lajiness, Tom N. Doman and Martin W. Schultz

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