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In Silico Drug Design - 1st Edition - ISBN: 9780128161258, 9780128163771

In Silico Drug Design

1st Edition

Repurposing Techniques and Methodologies

Editor: Kunal Roy
eBook ISBN: 9780128163771
Paperback ISBN: 9780128161258
Imprint: Academic Press
Published Date: 12th February 2019
Page Count: 886
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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


No. of pages:
© Academic Press 2019
12th February 2019
Academic Press
eBook ISBN:
Paperback ISBN:

About the Editor

Kunal Roy

Dr. Kunal Roy is a Professor 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 280 research articles in refereed journals (current SCOPUS h index 38). He has also coauthored two QSAR-related books, edited three QSAR books and published more than ten book chapters. Dr. Roy is a Co-Editor-in-Chief of Molecular Diversity (Springer Nature) and Editor-in-Chief of International Journal of Quantitative Structure-Property Relationships (IJQSPR) (IGI Global). He also serves as a member of Editorial Boards of several International Journals.

Affiliations and Expertise

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

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