↓ Skip to main content
What is this page? Embed badge

Computational Methods for GPCR Drug Discovery

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

Table of Contents

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

Readers on

mendeley
7 Mendeley
Summary
You are seeing a free-to-access but limited selection of the activity Altmetric has collected about this research output. Click here to find out more.
Chapter title
Methods of Exploring Protein–Ligand Interactions to Guide Medicinal Chemistry Efforts
Chapter number 7
Book title
Computational Methods for GPCR Drug Discovery
Published in
Methods in molecular biology, January 2018
DOI 10.1007/978-1-4939-7465-8_7
Pubmed ID
29188562
Book ISBNs
978-1-4939-7464-1, 978-1-4939-7465-8
Authors

Paul Labute

Abstract

We present a number of techniques to analyze protein-ligand interactions in the context of medicinal chemistry: crystal Contract Preferences, Electrostatic Maps and pharmacophore screening using Hückel Theory. Contact Preferences is a statistical technique to predict hydrophobic and hydrophilic geometry in receptor active sites. Electrostatic Maps use the Poisson-Boltzmann Equation to model solvation effects and are particularly useful for predicting hydrophobic regions. Pharmacophore annotation with Hückel Theory provides finer detail of hydrogen bonding interactions, including CH..O interactions. Applications to AblK:Gleevec and CDK2 virtual screening are presented.

View on publisher site
Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 7 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 7 100%

Demographic breakdown

Readers by professional status Count As %
Researcher 3 43%
Student > Ph. D. Student 1 14%
Student > Postgraduate 1 14%
Student > Doctoral Student 1 14%
Unknown 1 14%
Readers by discipline Count As %
Agricultural and Biological Sciences 2 29%
Pharmacology, Toxicology and Pharmaceutical Science 1 14%
Biochemistry, Genetics and Molecular Biology 1 14%
Chemistry 1 14%
Unknown 2 29%

This page is provided by Altmetric.