Volume 4: COMPUTER-ASSISTED DRUG DESIGN To order this title, and for more information, click here
Edited By Jonathan Mason, H. Lundbeck A/S, Copenhagen, Denmark
Description
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.
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 Information Representation in Drug Discovery 4.23 Three-Dimensional Quantitative
Structure?Activity 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
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