CADD and Informatics in Drug Discovery

This book updates knowledge on recent advances in computational, biophysical and bioinformatics tools/techniques and their practical applications in modern drug design and discovery paradigm. It also encompasses fundamental principles, advanced methodologies and applications of various CADD approaches including several cutting-edge areas; presenting recent developments covering ongoing trends in the field of computer-aided drug discovery. Having contributions by a global team of experts, the book is expected to be an ideal resource for drug discovery scientists, medicinal chemists, pharmacologists, toxicologists, phytochemists, biochemists, biologists, R&D personnel, researchers, students, teachers and those working in the field of drug discovery. It will fill the knowledge gaps that exist in the current CADD approaches and methodologies/ protocols being widely used in both academic and research practices. Further, a special focus on current status of various computational drug design approaches (SBDD, LBDD, de novo drug design, pharmacophore-based search), bioinformatics tools and databases, computational screening and modeling of phytochemicals/natural products, artificial intelligence and machine learning, and network pharmacology and systems biology would certainly guide researchers, students or readers to conduct their research in the emerging area(s) of interest. It is also expected to be highly beneficial to various stakeholders working in the pharmaceutical and biotechnology industries (R&D), the academic as well as research sectors.

Table of contents

1. Front Matter

   Pages i-ix

2. Role of Bioinformatics in Drug Design and Discovery

   • Pinkal H. Patel, Adarsh Jha, G. S. Chakraborthy

   Pages 1-33

3. Computational Modelling and Simulations in Drug Design

   • Akansha Agrwal

   Pages 35-52

4. Informatics: Tools and Databases in Drug Discovery

   • Jurnal Reang, Vivek Yadav, Vinita, Jaseela Majeed, Prabodh Chander Sharma, Rajiv Kumar Tonk et al.

   Pages 53-77

5. Multi-Omics Approaches in Drug Discovery

   • Gourav Rakshit, Komal, Pankaj Dagur, Venkatesan Jayaprakash

   Pages 79-98

6. Computational Methods in Natural Products-Based Drug Discovery

   • Pankaj Dagur, Shreya, Rahul Ghosh, Gaurav Rakshit, Abanish Biswas, Manik Ghosh

   Pages 99-121

7. Virtual Screening in Lead Discovery

   • Vinita, Jurnal Reang, Vivek Yadav, Jaseela Majeed, Prabodh Chander Sharma, Kaalicharan Sharma et al.

   Pages 123-140

8. Target-Based Screening for Lead Discovery

   • Monalisa Kesh, Sachin Goel

   Pages 141-173

9. Fragment-Based Drug Design in Lead Discovery

   • André M. Oliveira, Mithun Rudrapal

   Pages 175-204

10. Artificial Intelligence and Machine Learning in Drug Discovery

    • Vivek Yadav, Jurnal Reang, Vinita, Rajiv Kumar Tonk

    Pages 205-230

11. Network Pharmacology and Systems Biology in Drug Discovery

    • Ashish Shah, Vaishali Patel, Manav Jain, Ghanshyam Parmar

    Pages 231-252

12. In Silico Pharmacology and Drug Repurposing Approaches

    • Ghanshyam Parmar, Jay Mukesh Chudasama, Ashish Shah, Ashish Patel

    Pages 253-281

13. CADD Approaches in Anticancer Drug Discovery

    • Abanish Biswas, Venkatesan Jayaprakash

    Pages 283-311

14. CADD Approaches and Antiviral Drug Discovery

    • Mohammad Yasir, Alok Shiomurti Tripathi, Manish Kumar Tripathi, Prashant Shukla, Rahul Kumar Maurya

    Pages 313-334

15. CADD Approaches in Anti-inflammatory Drug Discovery

    • Nigam Jyoti Maiti, Nisha Kumari Singh

    Pages 335-354

16. Drug Repurposing and Computational Drug Discovery for Viral Infections and COVID-19

    • M. V. Manohar, Amogha G. Paladhi, Bhoomika Inamdar, Kotthapalli Prashanth, Sugumari Vallinayagam, Mithun Rudrapal

    Pages 355-366