Comprehensive Medicinal Chemistry II

1st Edition



  • Jonathan Mason
    • Print ISBN 9780080445175


    Computer-assisted Drug Design (CADD) reviews the use of computational methods and how these can aid the drug discovery process. Experts review in-silico approaches for the design and improvement of drug properties. Techniques for modelling, analysing and optimization of properties including potency, selectivity and ADMET are presented. Methods discussed include the Quantitative Structure Activity Relationship (QSAR), ligand and structure-based, lead discovery and new directions. Ideal for students and researchers in chemistry, biochemistry, medicinal chemistry and pharmacology and scientists working in the pharmaceutical industries.

    Key Features

    * valuable content available from May 2009 as an individual volume
    * separate volumes will appeal to a wider chemistry, biochemistry and medicinal audience
    * priced for individual researcher as well as library purchase


    For students and researchers in chemistry, biochemistry, medicinal chemistry and pharmacology and scientists working in the pharmaceutical industries.

    Table of Contents

    Volume 4 Computer-Assisted Drug Design
    Introduction to Computer-Assisted Drug Design
    4.01 Introduction to the Volume and Overview of Computer-Assisted Drug Design in the Drug Discovery Process
    4.02 Introduction to Computer-Assisted Drug Design – Overview and Perspective for the Future
    4.03 Quantitative Structure–Activity Relationship – A Historical Perspective and the Future
    4.04 Structure-Based Drug Design – A Historical Perspective and the Future
    Core Concepts and Methods – Ligand-Based
    4.05 Ligand-Based Approaches: Core Molecular Modeling
    4.06 Pharmacophore Modeling: 1 – Methods
    4.07 Predictive Quantitative Structure–Activity Relationship Modeling
    4.08 Compound Selection Using Measures of Similarity and Dissimilarity
    Core Concepts and Methods – Target Structure-Based
    4.09 Structural, Energetic, and Dynamic Aspects of Ligand–Receptor Interactions
    4.10 Comparative Modeling of Drug Target Proteins
    4.11 Characterization of Protein-Binding Sites and Ligands Using Molecular Interaction Fields
    4.12 Docking and Scoring
    4.13 De Novo Design
    Core Methods and Applications – Ligand and Structure-Based
    4.14 Library Design: Ligand and Structure-Based Principles for Parallel and Combinatorial Libraries
    4.15 Library Design: Reactant and Product-Based Approaches
    4.16 Quantum Mechanical Calculations in Medicinal Chemistry: Relevant Method or a Quantum Leap Too Far?
    Applications to Drug Discovery – Lead Discovery
    4.17 Chemogenomics in Drug Discovery – The Druggable Genome and Target Class Properties
    4.18 Lead Discovery and the Concepts of Complexity and Lead-Likeness in the Evolution of Drug Candidates
    4.19 Virtual Screening
    4.20 Screening Library Selection and High-Throughput Screening Analysis/Triage
    Applications to Drug Discovery – Ligand-Based Lead Optimization
    4.21 Pharmacophore Modeling: 2 – Applications
    4.22 Topological Quantitative Structure–Activity Relationship Applications: Structure In


    No. of pages:
    © 2007
    Elsevier Science
    Print ISBN:

    About the author

    Jonathan Mason

    Affiliations and Expertise

    H. Lundbeck A/S, Copenhagen, Denmark