In Silico Drug Design

In Silico Drug Design

Repurposing Techniques and Methodologies

1st Edition - February 12, 2019

Write a review

  • Editor: Kunal Roy
  • eBook ISBN: 9780128163771
  • Paperback ISBN: 9780128161258

Purchase options

Purchase options
DRM-free (Mobi, EPub, PDF)
Sales tax will be calculated at check-out

Institutional Subscription

Free Global Shipping
No minimum order


In Silico Drug Design: Repurposing Techniques and Methodologies explores the application of computational tools that can be utilized for this approach. The book covers theoretical background and methodologies of chem-bioinformatic techniques and network modeling and discusses the various applied strategies to systematically retrieve, integrate and analyze datasets from diverse sources. Other topics include in silico drug design methods, computational workflows for drug repurposing, and network-based in silico screening for drug efficacy. With contributions from experts in the field and the inclusion of practical case studies, this book gives scientists, researchers and R&D professionals in the pharmaceutical industry valuable insights into drug design.

Key Features

  • Discusses the theoretical background and methodologies of useful techniques of cheminformatics and bioinformatics that can be applied for drug repurposing
  • Offers case studies relating to the in silico modeling of FDA-approved drugs for the discovery of antifungal, anticancer, antiplatelet agents, and for drug therapies against diseases
  • Covers tools and databases that can be utilized to facilitate in silico methods for drug repurposing


Research Scientists, Pharmaceutical R&D, Pharmaceutical Regulatory Authorities (such as FDA, OECD), postgraduates and postdoctoral researchers in the fields of Pharmaceutical Sciences, Pharmacology, Medicinal Chemistry, Bioinformatics, Cheminformatics

Table of Contents

  • Section 1. Introduction
    1. Drug Repositioning: New Opportunities for Older Drugs
    Vladimir Poroikov and Dmitry Druzhilovskiy
    2. Computational Drug Design Methods – Current and Future Perspectives
    Fernando D. Prieto-Martínez, Edgar López-López, K. Eurídice Juárez-Mercado, José L. Medina-Franco

    Section 2. Theoretical Background and Methodologies
    3. In Silico Drug Design Methods for Drug Repurposing
    Bashir Akhlaq Akhoon, Harshita Tiwari, Amit Nargotra
    4. Computational Drug Repurposing for Neurodegenerative Diseases
    Kyriaki Savva, Margarita Zachariou, Anastasis Oulas, George Minadakis, Kleitos Socratous, Nikolas Dietis, George M. Spyrou
    5. Repurposed molecules: A New Hope in Tackling Neglected Infectious Diseases
    Christopher Fernández-Prada, Noelie Douanne, Aida Minguez-Menendez, Joan Pena, Luiza G. Tunes, Douglas E. V. Pires, Rubens L. Monte-Neto
    6. Molecular Docking: A Structure-Based Approach for Drug Repurposing
    Shivani Kumar, Suresh Kumar
    7. Data Science Driven Drug Repurposing for Metabolic Disorders
    Selvaraman Nagamani, Rosaleen Sahoo, Gurusamy Muneeswaran, G. Narahari Sastry
    8. Data-driven Systems Level Approaches for Drug Repurposing: Combating Drug Resistance in Priority Pathogens
    Anurag Passi, Bani Jolly, Tina Sharma, Ashma Pandya, Anshu Bhardwaj
    9. In Silico Repurposing of Cell Cycle Modulators for Cancer Treatment
    Yu-Chen Lo, Jorge Torres
    10. Proteochemometric Modeling for Drug Repositioning
    Nalini Schaduangrat, Nuttapat Anuwongcharoen, Chuleeporn Phanus-umporn, Nagaya Sriwanichpoom, Jarl E. S. Wikberg, Chanin Nantasenamat
    11. Drug Repurposing from Transcriptome Data: Methods and Applications
    Daniel Toro-Dominguez, 2, Marta E. Alarcon-Riquelme, Pedro Carmona-Saez
    12. Omics-driven Knowledge Based Discovery of Anthelmintic Targets and Drugs
    Rahul Tyagi, Bruce A. Rosa, Makedonka Mitreva
    13. Analysis of Chemical Spaces: Implications for Drug Repurposing
    Alexey A Orlov, Vladimir P Berishvili, Anastasia A Nikitina, Dmitry I Osolodkin, Eugene V Radchenko, Vladimir A Palyulin

    Section 3. Examples and Case Studies
    14. Drug Repurposing in Search of Anti-Infectives: Need of the Hour in the Multi-Drug Resistance Era!
    Niteshkumar U. Sahu, Chetan P. Shah, Janvhi S. Machhar, Prashant S. Kharkar
    15. Application of In Silico Drug Repurposing in Infectious Diseases
    Pawan Kumar, Indira Ghosh
    16. In Silico Modeling of FDA-approved Drugs for Discovery of Anti-candida Agents: A Drug Repurposing Approach
    Sohini Chakraborti, Gayatri Ramakrishnan, Narayanaswamy Srinivasan
    17. In silico Modeling of FDA-approved Drugs for Discovery of Anticancer Agents: A Drug Repurposing Approach
    Mengzhu Zheng, Lixia Chen, Hua, Li
    18. Tackling Lung Cancer Drug Resistance using Integrated Drug Repurposing Strategy
    Nivya James, V. Shanthi, K. Ramanathan
    19. In Silico Modeling of FDA-approved Drugs for Discovery of Anti-cancer Agents: A Drug Repurposing Approach
    Anu R Melge, Manzoor K, Shantikumar V Nair, C Gopi Mohan
    20. Drug Repurposing by Connectivity Mapping and Structural Modeling
    Jameel Iqbal, Tony Yuen, Neeha Zaidi, Se-Min Kim, Samir Zaidi, Alberta Zallone, Mone Zaidi, Li Sun, Shozeb Haider
    21. In Silico Modeling of FDA-approved Drugs for Discovery of Therapies Against Neglected Diseases: A Drug Repurposing Approach
    Carolina L. Belllera, María L. Sabaraglini, Lucas N. Alberca, Juan I. Alice, Alan Talevi
    22. Ascorbic Acid is a Potential Inhibitor of Collagenases – In Silico and In Vitro Biological Studies
    Vijaya Lakshmi Bodiga, Sreedhar Bodiga
    23. Bioinformatic Approaches for Repurposing and Repositioning Antibiotics, Antiprotozoals and
    Xuhua Xia

    Section 4. Tools and databases
    24. In Silico Databases and Tools for Drug Repurposing
    Onur Serçinoğlu, Pemra Ozbek Sarica
    25. An Overview of Computational Methods, Tools, Servers and Databases for Drug Repurposing
    Sailu Sarvagalla, Safiulla Basha Syed, Mohane Selvaraj Coumar
    26. In silico Drug Repurposing for MDR Bacteria: Opportunities and Challenges
    Pankaj Gautam, Manoj Kumar Pal, Vaishali Chaudhry
    27. Drug Repositioning Strategies to Explore New Candidates Treating Prostate Cancer
    Beste Turanli, Kazim Yalcin Arga
    28. PDID: Database of Experimental and Putative Drug Targets in Human Proteome
    Chen Wang, Michal Brylinski, Lukasz Kurgan

Product details

  • No. of pages: 886
  • Language: English
  • Copyright: © Academic Press 2019
  • Published: February 12, 2019
  • Imprint: Academic Press
  • eBook ISBN: 9780128163771
  • Paperback ISBN: 9780128161258

About the Editor

Kunal Roy

Dr. Kunal Roy is a Professor and Ex-Head in the Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India. He has been a recipient of Commonwealth Academic Staff Fellowship (University of Manchester, 2007) and Marie Curie International Incoming Fellowship (University of Manchester, 2013). The field of his research interest is QSAR and Molecular Modeling with application in Drug Design and Ecotoxicological Modeling. Dr. Roy has published more than 350 research articles in refereed journals (current SCOPUS h index 49). He has also coauthored two QSAR-related books, edited six QSAR books and published more than ten book chapters. Dr. Roy is a Co-Editor-in-Chief of Molecular Diversity (Springer Nature). He also serves as a member of the Editorial Boards of several International Journals.

Affiliations and Expertise

Professor, Drug Theoretics and Cheminformatics Lab, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India

Ratings and Reviews

Write a review

There are currently no reviews for "In Silico Drug Design"