Comprehensive Medicinal Chemistry II
Volume 4: COMPUTER-ASSISTED DRUG DESIGN
Edited by- Jonathan Mason, H. Lundbeck A/S, Copenhagen, Denmark
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.
Audience
For students and researchers in chemistry, biochemistry, medicinal chemistry and pharmacology and scientists working in the pharmaceutical industries.
Hardbound, 881 Pages
Published: November 2006
Imprint: Elsevier
ISBN: 978-0-08-044517-5
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 StructureActivity 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 StructureActivity 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 LigandReceptor 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 StructureActivity Relationship Applications: Structure Information Representation in Drug Discovery
4.23 Three-Dimensional Quantitative StructureActivity Relationship: The State of the Art
Applications to Drug Discovery Target Structure-Based
4.24 Structure-Based Drug Design The Use of Protein Structure in Drug Discovery
4.25 Applications of Molecular Dynamics Simulations in Drug Design
4.26 Seven Transmembrane G Protein-Coupled Receptors: Insights for Drug Design from Structure and Modeling
4.27 Ion Channels: Insights for Drug Design from Structure and Modeling
4.28 Nuclear Hormone Receptors: Insights for Drug Design from Structure and Modeling
4.29 Enzymes: Insights for Drug Design from Structure
New Directions
4.30 Multiobjective/Multicriteria Optimization and Decision Support in Drug Discovery
4.31 New Applications for Structure-Based Drug Design
4.32 Biological Fingerprints
