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Computational Methods for GPCR Drug Discovery

Overview of attention for book
Cover of 'Computational Methods for GPCR Drug Discovery'

Table of Contents

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    Book Overview
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    Chapter 1 Current and Future Challenges in GPCR Drug Discovery
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    Chapter 2 Characterization of Ligand Binding to GPCRs Through Computational Methods
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    Chapter 3 Breakthrough in GPCR Crystallography and Its Impact on Computer-Aided Drug Design
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    Chapter 4 A Structural Framework for GPCR Chemogenomics: What’s In a Residue Number?
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    Chapter 5 GPCR Homology Model Generation for Lead Optimization
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    Chapter 6 GPCRs: What Can We Learn from Molecular Dynamics Simulations?
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    Chapter 7 Methods of Exploring Protein–Ligand Interactions to Guide Medicinal Chemistry Efforts
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    Chapter 8 Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method
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    Chapter 9 Molecular Basis of Ligand Dissociation from G Protein-Coupled Receptors and Predicting Residence Time
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    Chapter 10 Methodologies for the Examination of Water in GPCRs
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    Chapter 11 Methods for Virtual Screening of GPCR Targets: Approaches and Challenges
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    Chapter 12 Approaches for Differentiation and Interconverting GPCR Agonists and Antagonists
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    Chapter 13 Opportunities and Challenges in the Discovery of Allosteric Modulators of GPCRs
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    Chapter 14 Challenges and Opportunities in Drug Discovery of Biased Ligands
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    Chapter 15 Synergistic Use of GPCR Modeling and SDM Experiments to Understand Ligand Binding
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    Chapter 16 Computational Support of Medicinal Chemistry in Industrial Settings
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    Chapter 17 Investigating Small-Molecule Ligand Binding to G Protein-Coupled Receptors with Biased or Unbiased Molecular Dynamics Simulations
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    Chapter 18 Ligand-Based Methods in GPCR Computer-Aided Drug Design
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    Chapter 19 Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery
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    Chapter 20 Cheminformatics in the Service of GPCR Drug Discovery
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    Chapter 21 Modeling and Deorphanization of Orphan GPCRs
Attention for Chapter 18: Ligand-Based Methods in GPCR Computer-Aided Drug Design
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Chapter title
Ligand-Based Methods in GPCR Computer-Aided Drug Design
Chapter number 18
Book title
Computational Methods for GPCR Drug Discovery
Published in
Methods in molecular biology, January 2018
DOI 10.1007/978-1-4939-7465-8_18
Pubmed ID
29188573
Book ISBNs
978-1-4939-7464-1, 978-1-4939-7465-8
Authors

Paul C. D. Hawkins, Gunther Stahl

Abstract

This chapter describes two powerful 3D ligand-based shape similarity and scoring methods called ROCS and EON, their basic operation and selected validation data. The steps required to prepare a database of molecules for successful use with ROCS and EON are described and selected examples of their application in prospective lead discovery experiments are summarized.

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Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 26 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 26 100%

Demographic breakdown

Readers by professional status Count As %
Researcher 7 27%
Student > Ph. D. Student 6 23%
Student > Doctoral Student 3 12%
Student > Bachelor 2 8%
Student > Postgraduate 2 8%
Other 3 12%
Unknown 3 12%
Readers by discipline Count As %
Chemistry 9 35%
Pharmacology, Toxicology and Pharmaceutical Science 6 23%
Agricultural and Biological Sciences 2 8%
Biochemistry, Genetics and Molecular Biology 2 8%
Engineering 2 8%
Other 1 4%
Unknown 4 15%

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