Computational Methods in Drug Discovery and Repurposing for Cancer Therapy

Computational Methods in Drug Discovery and Repurposing for Cancer Therapy

1st Edition - March 1, 2023

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  • Editors: Ganji Purnachandra Nagaraju, Venkatesan Amouda, Ampasala Dinakara Rao
  • Paperback ISBN: 9780443152801

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Computational Methods in Drug Discovery and Repurposing for Cancer Therapy provides knowledge about ongoing research as well as computational approaches for drug discovery and repurposing for cancer therapy. The book also provides detailed descriptions about target molecules, pathways, and their inhibitors for easy understanding and applicability. The book discusses tools and techniques such as integrated bioinformatics approaches, systems biology tools, molecular docking, computational chemistry, artificial intelligence, machine learning, structure-based virtual screening, biomarkers, and transcriptome; those are discussed in the context of different cancer types, such as colon, pancreatic, glioblastoma, endometrial, and retinoblastoma, among others. This book is a valuable resource for researchers, students, and members of the biomedical and medical fields who want to learn more about the use of computational modeling to better tailor the treatment for cancer patients.

Key Features

  • Discusses in silico remodeling of effective phytochemical compounds for discovering improved anticancer agents for substantial/significant cancer therapy
  • Covers potential tools of bioinformatics that are applied toward discovering new targets by drug repurposing and strategies to cure different types of cancers
  • Demonstrates the significance of computational and artificial intelligence approaches in anticancer drug discovery
  • Explores how these various advances can be integrated into a precision and personalized medicine approach that can eventually enhance patient care


Graduate students and researchers in cancer research and bioinformatics. Oncologists, clinicians

Table of Contents

  • 1. Computational approaches for anti-cancer drug design 
    Bassel F. El-Rayes, Ganji Purnachandra Nagaraju, Grace Burri Persis, Yuvasri Golivi, Tha Luong
    2. Molecular modeling approach in cancer drug therapy  
    Ganji Purnachandra Nagaraju, Bhavini Singh, Rishabh Rege
    3. Discovery of anticancer therapeutics: Computational chemistry and artificial intelligence assisted approach 
    Anupam Das Talukdar, Subrata Das, Deepa Nath, Manabendra Dutta Choudhury
    4. Artificial intelligence in oncological therapies 
    Shloka Adluru
    5. Approach of artificial intelligence in colorectal cancer and in precision medicine 
    Ganji Purnachandra Nagaraju, Grace Burri Persis, Yuvasri Golivi, Tha Luong
    6. Artificial intelligence in breast cancer: An opportunity for early diagnosis 
    RamaRao Malla, Vedavathi Katneni
    7. Quantitative structure- activity relationship and its application to cancer therapy 
    Rishabh Rege
    8. Structure-based virtual screening strategy for the identification of novel great wall kinase inhibitors 
    Ampasala Dinakara Rao, Venkatesan Amouda, Anbumani Velmurugan Ilavarasi, Tulsi, Saswati Sarita Mohanty, Katike Umamahesh
    9. Strategies for Drug Repurposing 
    Arunasree M. Kalle, Aparna Vema
    10. Principles of computational drug designing and drug repurposing--an algorithmic approach 
    Angshuman Bagchi
    11. Drug discovery and repositioning for glioblastoma multiforme and low-grade astrocytic tumours 
    Asmita Dasgupta, Sanjukta Ghosh, Kastro Kalidass, Shabnam Farisha Anvar
    12. Repurposing of phytocompounds-derived novel bioactive compounds possessing promising anti-cancer and cancer therapeutic efficacy through molecular docking, MD simulation and drug-likeness/ADMET studies 
    Rajalakshmi Manikkam
    13. Old drugs and new opportunities – Drug repurposing in colon cancer prevention 
    Ramakrishna Vadde
    14. Repurposing cardiac glycosides as potent immune System modulators in cancer therapy 
    Ranjith Kumavath Sr., Honey Pavithran, Angilena Jobs
    15. Systems biology tools for the identification of potential drug targets and biological markers effective for cancer therapeutics 
    Sudha Ramaiah, Anand Anbarasu, Gayathri Ashok, P Priyamvada, Sravan Kumar Miryala
    16. Role of Human Body Fluid Biomarkers in Liver Cancer: A systematic review 
    Venkatesan Amouda, Ampasala Dinakara Rao, Dahrii Paul, Vigneshwar Surya Prakash Sinnarasan, Rajesh Das
    17. Study on biomarkers in endometrial cancer using transcriptome data: A machine learning approach 
    Venkatesan Amouda, Ampasala Dinakara Rao, Dahrii Paul, Vigneshwar Surya Prakash Sinnarasan, Rajesh Das
    18. Multifaceted functions of PIWI/piRNA complex in cancer and as a therapeutic target for retinoblastoma 
    Subbulakshmi Chidambaram, Rupa Roy, Muthuramalingam Karpagavalli, Athira Ramesh, Jayamuruga Pandian Arunachala, Sudha Rani Sadras
    19. Emerging role of biosimilars: Focus on bevacizumab and hepatocellular carcinoma 
    Anum Jalil, Sarfraz Ahmad, James Wert, Akriti Gupta Jain
    20. Integrated computational approaches to aid precision medicine for cancer therapy: Present scenario and future prospects 
    Sudha Ramaiah, Anand Anbarasu, Hithesh Kumar C.K, Sravan Kumar Miryala

Product details

  • No. of pages: 350
  • Language: English
  • Copyright: © Academic Press 2023
  • Published: March 1, 2023
  • Imprint: Academic Press
  • Paperback ISBN: 9780443152801

About the Editors

Ganji Purnachandra Nagaraju

Dr. Nagaraju obtained his MSc and his PhD, both in Biotechnology, from Sri Venkateswara University in Tirupati, Andhra Pradesh, India. He received his DSc from Berhampur University in Berhampur, Odisha, India. Dr. Nagaraju’s research focuses on translational projects related to gastrointestinal malignancies. He has published more than 120 research and review papers in highly reputed international journals and has presented more than 50 abstracts at various national and international conferences. Dr. Nagaraju is the author and editor of several books published by Elsevier and Springer Nature. He serves as editorial board member of several internationally recognized academic journals. Dr. Nagaraju has received several international awards including FAACC. He also holds memberships with the Association of Scientists of Indian Origin in America (ASIOA), the Society for Integrative and Comparative Biology (SICB), the Science Advisory Board, The RNA Society, the American Association for Clinical Chemistry (AACC), and the American Association of Cancer Research (AACR).

Affiliations and Expertise

Assistant Professor, School of Medicine, Division of Hematology and Oncology, University of Alabama, Birmingham, AL, United States

Venkatesan Amouda

Dr. V. Amouda is an Assistant Professor with a demonstrated history of working in higher education at the Department of Bioinformatics, Pondicherry University, Puducherry, India. She possesses a doctoral degree in Computer Science & Engineering from Pondicherry University. She has more than a decade of research and development experience in new computational data technologies focusing on Data analysis, Machine learning, Data mining, and Big Data analytics across biomedical areas. She has published more than 50 research articles in peer-reviewed international journals and presented many abstracts at national and international conferences. Dr. V. Amouda is a co-author of 4 book chapters published by International publishers and a reviewer of many international journals. She promotes science and progress by organizing 35 national and international conferences at various platforms in the Bioinformatics and Computer Science fields. She has a strong administrative professional experience with a track of contributing science to society by associating with various scientific bodies of Government & NGOs. She has experience in extension activities as she is a member of learned societies of national professional agencies.

Affiliations and Expertise

Assistant Professor, Department of Bioinformatics, School of Life Sciences, Pondicherry University, India

Ampasala Dinakara Rao

Dr. Ampasala earned his PhD degree in biochemistry from Sri Venkateswara University. He spent 12 years in research and teaching at Pondicherry University, Puducherry, India, and 10 years in postdoctoral studies in cancer research in United States and Canada. Dr. Ampasala’s current research focuses are on functional genomics, molecular mechanisms of cancer, signal transduction, and computational neurobiology and has published nearly 70 peer-reviewed scholarly research articles and book chapters, which are extensively cited globally. He is a reviewer and editorial member for several biomedical/bioinformatics journals and has received several competitive research grants for his research accomplishments/contributions. He has been honored with fellow award from the Society of Plant Research (2019), and he has bagged other prestigious awards such as DST-Young Scientist (2008), DBT-Young Investigator (2015), Science Communicator-ISCA (2013, 2014), and the Best Teacher Award (2011, Pondicherry University). He received VA Merit Award from Wayne State University, Detroit, MI, United States (2005–2007) for his postdoctoral studies; research associate fellowship funded by Genomic Canada, Canada (2001-2005); and postdoctoral fellowship funded by DBT, Indian Institute of Science (1999–2001).

Affiliations and Expertise

Professor and Chairperson, Department of Bioinformatics, School of Life sciences, Pondicherry University, Puducherry, India

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