1st Edition

Computational Biology in Drug Discovery and Repurposing

Edited By Rajani Sharma, A. V. Senthil Kumar, Kunal Kumar Copyright 2025
    478 Pages 15 Color & 84 B/W Illustrations
    by Apple Academic Press

    This new book takes an in-depth look at the emerging and prospective field of computational biology and bioinformatics, which possesses the ability to analyze large accumulated biological data collected from sequence analysis of proteins and genes and cell population with an aim to make new predictions pertaining to drug discovery and new biology. The book explains the basic methodology associated with a bioinformatics and computational approach in drug designing. It then goes on to cover the implementation of computational programming, bioinformatics, pharmacophore modeling, biotechnological techniques, and pharmaceutical chemistry in designing drugs. The major advantage of intervention of computer language or programming is to cut down the number of steps and costs in the field of drug designing, reducing the repeating steps and saving time in screening the potent component for drug or vaccine designing.

    The book describes algorithms used for drug designing and the use of machine learning and AI in drug delivery and disease diagnosis, which are valuable in clinical decision-making. The implementation of robotics in different diseases like stroke, cancer, COVID-19, etc. is also addressed. Topics include machine learning, AI, databases in drug design, molecular docking, bioinformatics tools, target-based drug design, and immunoinformatics, chemoinformatics, and nanoinformatics in drug design. Drug repurposing in drug design in general as well as for specific diseases, including cancer, Alzheimer’s disease, tuberculosis, COVID-19, etc., is also addressed in depth.



    1. Machine Learning for Drug Designing

    Gaganjyot Kaur Bakshi, Romasha Gupta, Uma Chauhan, Isha Gupta, Radhika Chaurasia, Seneha Santoshi, Jitender Kumar, and Mukesh Chourasia

    2. Intervention of Artificial Intelligence in Disease Diagnosis

    Mousumi Bose, Archana Jagtap, and Tejas Shah


    3. Bioinformatics for Determining the Active Site of the Target Protein

    Vijeta Kumari, Arijit Nandi, Anwesha Das, and Subhash Chander

    4. Molecular Docking: A Pertinent Computational Tool in Modern Drug Designing and Discovery

    Gauresh Sharma and Archana Vimal

    5. Bioinformatics Tools to Study Homology Modeling

    Namyaa Kumar, Kunal Saluja, Vaishali Mehta, Mridul Anand, Mukund Sharma, Radhika Chaurasia, Ashok Kumar Gupta, Jitender Kumar, and Mukesh Chourasia

    6. Target-Based Drug Designing

    Nabanita Mandal and Soumya Lipsa Rath

    7. Immunoinformatics in Drug Designing

    Anwesha Das, Arijit Nandi, Vijeta Kumari, and Subhash Chander

    8. Chemoinformatics in Drug Designing

    Mushtaque Shaikh and Anand Chintakrindi


    9. Drug Repurposing as an Emerging Field in Drug Designing

    Ayooshi Mitra, Shrayana Ghosh, and Jutishna Bora

    10. Databases in Drug Design

    Siddharth Yadav, Atul Bhardwaj, and Puniti Mathur

    11. Computational Approach for Drug Repurposing

    Farheen Naz, Ritika Parashar, Abhimanyu Kumar Jha, Niraj Kumar Jha, and Saurabh Kumar Jha


    12. De Novo Drug Design Using Computational Tools: Inhibition of CoaBC for Tuberculosis Treatment as a Case Study

    Abdulrahim A. Alzain and Fatima A. Elbadwi

    13. Role of Artificial Intelligence in Retrosynthesis Analysis of Natural Products for Drug Design

    Muhammad Nasir Iqbal and Mahmoud Kandeel

    14. Drug Repurposing in the Quest for Newer Therapeutic Options against Cancer

    Sohini Chakraborty, Sarbajit Ray and Satarupa Banerjee

    15. Computational Approaches to Discover Novel Phytochemical Inhibitors Against Novel Coronavirus (SARS-CoV-2)

    Raghunath Satpathy

    16. Insights into Computational Repurposing of Drugs for Alzheimer’s Disease

    Kushagra Nagori, Madhulika Pradhan, Kartik Tularam Nakhate, Amrita Thakur, Hemant Ramchandra Badwaik, Mukesh Kumar Sharma, and Akshada Dubey

    17. Drug Design and Discovery

    Reshma Tendulkar and Mugdha Tendulkar

    18. Sodium-Proton Transporter Proteins: Clinical Significance as a Potential Drug Target

    Manish Dwivedi, Anuradha Yadav, Anusua Sarkar, Nobendu Mukerjee, and Asmita Ghosh

    19. Nanoinformatics and Its Role in Drug Designing and Discovery

    Asma Siddiqui, Fatima Israr Ansari, and Archana Vimal

    20. In silico Homology Modeling to Identify the Anti-Inflammatory Proteins from Raphanus sativus and Brassica olerecea

    Subalashmi Elumalai, Deivanai Palanirajan, Elanchezian Elangovan, Aravind Selvaraj, Sridevi Muruhan, and Nirmala Chockalingam


    Rajani Sharma, PhD, is Assistant Professor in the Department of Biotechnology at Amity University Jharkhand, Ranchi, India. She has published research papers, review papers, and book chapters as well as two patents, one national and one international. She is a reviewer for several journals, including Public Health Journal. She is a lifetime member of the Association of Microbiologists of India. Dr. Sharma has participated in a number of national and international conferences.

    A. V. Senthil Kumar, PhD, is Director and Professor in the PG and Research Department of Computer Applications at the Hindusthan College of Arts and Science, Coimbatore, India. He has published book chapters, many papers in international and national journals and conferences, and nine edited books. He is Editor-in-Chief for the International Journal of Data Mining and Emerging Technologies and an editorial board member and reviewer for several other international journals. He is a key member of the Machine Intelligence Research Lab (MIR Labs).

    Kunal Kumar, PhD, is Assistant Professor at the Amity Institute of Biotechnology, Amity University Jharkhand, Ranchi, India. Dr. Kumar has publications in research journals and book chapters to his credit to date. He has filed one national patent at the patent office of the Govt. of India. He has worked on core areas of enzyme technology and protein science.