Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design / edited by Sanjeev Kumar Singh.

Format:

Book

Contributor:

Singh, Sanjeev Kumar, Editor.

SpringerLink (Online service)

Series:

Computer Science (SpringerNature-11645)

Language:

English

Subjects (All):

Bioinformatics.

Proteins.

Protein Biochemistry.

Local Subjects:

Bioinformatics.

Protein Biochemistry.

Proteins.

Physical Description:

1 online resource (VII, 333 pages) : 79 illustrations, 56 illustrations in color.

Edition:

1st ed. 2021.

Contained In:

Springer Nature eBook

Place of Publication:

Singapore : Springer Nature Singapore : Imprint: Springer, 2021.

System Details:

text file PDF

Summary:

This book presents various computer-aided drug discovery methods for the design and development of ligand and structure-based drug molecules. A wide variety of computational approaches are now being used in various stages of drug discovery and development, as well as in clinical studies. Yet, despite the rapid advances in computer software and hardware, combined with the exponential growth in the available biological information, there are many challenges that still need to be addressed, as this book shows. In turn, it shares valuable insights into receptor-ligand interactions in connection with various biological functions and human diseases. The book discusses a wide range of phylogenetic methods and highlights the applications of Molecular Dynamics Simulation in the drug discovery process. It also explores the application of quantum mechanics in order to provide better accuracy when calculating protein-ligand binding interactions and predicting binding affinities. In closing, the book provides illustrative descriptions of major challenges associated with computer-aided drug discovery for the development of therapeutic drugs. Given its scope, it offers a valuable asset for life sciences researchers, medicinal chemists and bioinformaticians looking for the latest information on computer-aided methodologies for drug development, together with their applications in drug discovery.

Contents:

Chapter 1. CADD: Some success stories from Sanjeevini and the way forward

Chapter 2. Virtual Screening: practical application of docking, consensus scoring and rescoring using binding free energy

Chapter 3. Aspects Of Protein Structure, Function And Dynamics In Rational Drug Designing

Chapter 4. Role of advanced computing in the drug discovery process

Chapter 5. Protein structure, dynamics and assembly: Implications for drug discovery

Chapter 6. Recent trends in computer-aided drug design

Chapter 7. Predicting Protein Folding and Protein Stability by Molecular Dynamics Simulations for Computational Drug Discovery

Chapter 8. Magnitude and advancements of CADD in identifying therapeutic intervention against Flaviviruses

Chapter 9. Elucidating protein-ligand interactions using high throughput biophysical techniques

Chapter 10. In silico approach in drug design and drug discovery: An update

Chapter 11. Biological Implications of Polyethylene Glycoland PEGylation: Therapautic Approaches Based on Biophysical Studies and Protein Structure-Based Drug Design Tools

Chapter 12. Molecular Dynamics Simulation in Drug Discovery: Opportunities and Challenges

Chapter 13. Theoretical characterization of intrinsically disordered proteins and relevant forcefields for them.

Other Format:

Printed edition:

ISBN:

978-981-15-8936-2

9789811589362

Access Restriction:

Restricted for use by site license.