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Computational Drug Discovery and Design

  • Book
  • © 2024
  • Latest edition

Overview

Editors:
  1. Mohini Gore

    1. Department of Basic and Applied Sciences, Dayananda Sagar University, Bangalore, India

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    You can also search for this editor in PubMed   Google Scholar

  2. Umesh B. Jagtap

    1. Department of Botany, Rajaram College Kolhapur, Kolhapur, India

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

  • Includes cutting-edge methods and protocols
  • Provides step-by-step detail essential for reproducible results
  • Contains key notes and implementation advice from the experts

Part of the book series: Methods in Molecular Biology (MIMB, volume 2714)

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Table of contents (18 protocols)

  1. Front Matter

    Pages i-xi
    Download chapter PDF

  2. Computer-Aided Drug Discovery and Design: Recent Advances and Future Prospects

    • Alan Talevi
    Pages 1-20

  3. Virtual Screening Process: A Guide in Modern Drug Designing

    • Umesh Panwar, Aarthy Murali, Mohammad Aqueel Khan, Chandrabose Selvaraj, Sanjeev Kumar Singh
    Pages 21-31

  4. Molecular Dynamics as a Tool for Virtual Ligand Screening

    • Grégory Menchon, Laurent Maveyraud, Georges Czaplicki
    Pages 33-83

  5. Antiviral Drug Target Identification and Ligand Discovery

    • Hershna Patel, Dipankar Sengupta
    Pages 85-99

  6. GRAMM Web Server for Protein Docking

    • Amar Singh, Matthew M. Copeland, Petras J. Kundrotas, Ilya A. Vakser
    Pages 101-112

  7. Protein–Ligand Blind Docking Using CB-Dock2

    • Yang Liu, Yang Cao
    Pages 113-125

  8. Applications of Molecular Dynamics Simulations in Drug Discovery

    • Sara AlRawashdeh, Khaled H. Barakat
    Pages 127-141

  9. Molecular Dynamics Simulation-Based Prediction of Glycosaminoglycan Interactions with Drug Molecules

    • Martyna Maszota-Zieleniak, Sergey A. Samsonov
    Pages 143-153

  10. Mining Chemogenomic Spaces for Prediction of Drug–Target Interactions

    • Abhigyan Nath, Radha Chaube
    Pages 155-169

  11. Expanding the Landscape of Amyloid Sequences with CARs-DB: A Database of Polar Amyloidogenic Peptides from Disordered Proteins

    • Carlos Pintado-Grima, Oriol Bárcenas, Salvador Ventura
    Pages 171-185

  12. Accelerating Molecular Dynamics Simulations for Drug Discovery

    • Kushal Koirala, Keya Joshi, Victor Adediwura, Jinan Wang, Hung Do, Yinglong Miao
    Pages 187-202

  13. Exploring the Role of Chemoinformatics in Accelerating Drug Discovery: A Computational Approach

    • Aarthy Murali, Umesh Panwar, Sanjeev Kumar Singh
    Pages 203-213

  14. Recent Deep Learning Applications to Structure-Based Drug Design

    • Jacob Verburgt, Anika Jain, Daisuke Kihara
    Pages 215-234

  15. Techniques for Developing Reliable Machine Learning Classifiers Applied to Understanding and Predicting Protein:Protein Interaction Hot Spots

    • Jiaxing Chen, Leslie A. Kuhn, Sebastian Raschka
    Pages 235-268

  16. AI-Driven Enhancements in Drug Screening and Optimization

    • Adam Serghini, Stephanie Portelli, David B. Ascher
    Pages 269-294

  17. Applications of Big Data and AI-Driven Technologies in CADD (Computer-Aided Drug Design)

    • Seongmin Seo, Jai Woo Lee
    Pages 295-305

  18. Artificial Intelligence in ADME Property Prediction

    • Vishal B. Siramshetty, Xin Xu, Pranav Shah
    Pages 307-327

  19. Accelerating the Discovery and Design of Antimicrobial Peptides with Artificial Intelligence

    • Mariana d. C. Aguilera-Puga, Natalia L. Cancelarich, Mariela M. Marani, Cesar de la Fuente-Nunez, Fabien Plisson
    Pages 329-352

  20. Back Matter

    Pages 353-356
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Keywords

About this book

This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols.

 

Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.

Editors and Affiliations

  • Department of Basic and Applied Sciences, Dayananda Sagar University, Bangalore, India

    Mohini Gore

  • Department of Botany, Rajaram College Kolhapur, Kolhapur, India

    Umesh B. Jagtap

Bibliographic Information

  • Book Title: Computational Drug Discovery and Design

  • Editors: Mohini Gore, Umesh B. Jagtap

  • Series Title: Methods in Molecular Biology

  • DOI: https://doi.org/10.1007/978-1-0716-3441-7

  • Publisher: Humana New York, NY

  • eBook Packages: Springer Protocols

  • Copyright Information: The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Science+Business Media, LLC, part of Springer Nature 2024

  • Hardcover ISBN: 978-1-0716-3440-0Published: 08 September 2023

  • Softcover ISBN: 978-1-0716-3443-1Due: 09 October 2023

  • eBook ISBN: 978-1-0716-3441-7Published: 07 September 2023

  • Series ISSN: 1064-3745

  • Series E-ISSN: 1940-6029

  • Edition Number: 2

  • Number of Pages: XI, 356

  • Number of Illustrations: 1 b/w illustrations

  • Topics: Pharmacology/Toxicology, Computer Applications in Chemistry, Bioinformatics

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